N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 392708
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N(C(=O)CCc1cnccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)CCc1cccnc1)CC(C)C
• InChI: InChI=1S/C26H37N3O2/c1-21(2)18-29(26(30)11-10-22-7-6-14-27-17-22)19-23-12-15-28(16-13-23)20-24-8-4-5-9-25(24)31-3/h4-9,14,17,21,23H,10-13,15-16,18-20H2,1-3H3
• InChIKey: WFJLUYJDQWVMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89119524
• LogD (pH = 7.4): 2.7465363
• Log P: 3.7768118
• Molar Refractivity: 126.5144 cm^3
• Polarizability: 49.341507 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -3.6
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8