N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 615549
• Molecular Formular: C32H44N4O3
• Molecular Mass: 532.71676
• Monoisotopic Mass: 532.34134129
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCC1=CCCCC1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCCC1=CCCCC1)c1ccccc1OC
• InChI: InChI=1S/C32H44N4O3/c1-39-30-12-6-5-11-27(30)29-14-13-28(32(38)33-18-15-24-8-3-2-4-9-24)31(34-29)35-20-16-26(17-21-35)36-19-7-10-25(22-36)23-37/h5-6,8,11-14,25-26,37H,2-4,7,9-10,15-23H2,1H3,(H,33,38)
• InChIKey: HSQGFCUVWLYRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9564132
• LogD (pH = 7.4): 2.2952309
• Log P: 4.3301373
• Molar Refractivity: 159.0133 cm^3
• Polarizability: 61.598793 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.17
• LOG S: -7.35
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 8