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

• ChemBase ID: 313739
• Molecular Formular: C32H39ClN4O3
• Molecular Mass: 563.13006
• Monoisotopic Mass: 562.27106881
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCc1cc(Cl)ccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCCc1cccc(c1)Cl)c1ccccc1OC
• InChI: InChI=1S/C32H39ClN4O3/c1-40-30-10-3-2-9-27(30)29-12-11-28(32(39)34-16-13-23-6-4-8-25(33)20-23)31(35-29)36-18-14-26(15-19-36)37-17-5-7-24(21-37)22-38/h2-4,6,8-12,20,24,26,38H,5,7,13-19,21-22H2,1H3,(H,34,39)
• InChIKey: JEQISFWJTCWHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4982736
• LogD (pH = 7.4): 2.8370914
• Log P: 4.871998
• Molar Refractivity: 161.9127 cm^3
• Polarizability: 62.959965 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: 5.29
• LOG S: -7.8
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 8