3-(3-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 767390
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23-13-10-19(11-14-23)24-12-4-6-18(16-24)22-21(25)9-8-17-5-3-7-20(15-17)26-2/h3,5,7,15,18-19H,4,6,8-14,16H2,1-2H3,(H,22,25)
• InChIKey: GHGKVNGPXSSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(3-methoxyphenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.24

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.827532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9881184
• LogD (pH = 7.4): -0.33379892
• Log P: 1.8256402
• Molar Refractivity: 105.8301 cm^3
• Polarizability: 41.435135 Å^3
• Polar Surface Area: 44.81 Å^2