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

• ChemBase编号: 842069
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-3-yl)prop-2-enamide
• 别名: (2E)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(3-pyridinyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18460603
• LogD (pH = 7.4): 1.6286832
• Log P: 3.6143427
• 摩尔折射率: 117.0977 cm^3
• 极化性: 44.683365 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7