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

• ChemBase ID: 466444
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N(C(=O)/C=C/c1ncccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)/C=C/c1ccccn1)CC(C)C
• InChI: InChI=1S/C26H35N3O2/c1-21(2)18-29(26(30)12-11-24-9-6-7-15-27-24)19-22-13-16-28(17-14-22)20-23-8-4-5-10-25(23)31-3/h4-12,15,21-22H,13-14,16-20H2,1-3H3/b12-11+
• InChIKey: JNFCSWVYFBRNRV-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.04
• LOG S: -4.32
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 127.1606 cm^3
• Polarizability: 49.181877 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2596306
• LogD (pH = 7.4): 3.0615466
• Log P: 4.0909963