4-ethenyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 410440
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H32N2O/c1-4-21-11-13-24(14-12-21)25(28)26(3)18-22-9-7-16-27(19-22)17-15-23-10-6-5-8-20(23)2/h4-6,8,10-14,22H,1,7,9,15-19H2,2-3H3
• InChIKey: MGEGFUXKFIRVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-ethenyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-4-vinylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.723052
• LogD (pH = 7.4): 3.1214018
• Log P: 5.0634594
• 摩尔折射率: 119.1952 cm^3
• 极化性: 45.385525 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7