(2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-3-yl)prop-2-enamide

• ChemBase ID: 842069
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C(=O)(/C=C/c1cnccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)/C=C/c1cccnc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-20-7-3-4-10-23(20)13-16-27-15-6-9-22(19-27)18-26(2)24(28)12-11-21-8-5-14-25-17-21/h3-5,7-8,10-12,14,17,22H,6,9,13,15-16,18-19H2,1-2H3/b12-11+
• InChIKey: CWPXTSICQPIHGV-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-3-yl)prop-2-enamide
• Synonyms: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(3-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18460603
• LogD (pH = 7.4): 1.6286832
• Log P: 3.6143427
• Molar Refractivity: 117.0977 cm^3
• Polarizability: 44.683365 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.07
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7