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

• ChemBase编号: 465930
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1ccc(C=C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C=C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H34N2O2/c1-4-21-11-13-24(14-12-21)26(29)28(5-2)20-23-9-7-16-27(19-23)17-15-22-8-6-10-25(18-22)30-3/h4,6,8,10-14,18,23H,1,5,7,9,15-17,19-20H2,2-3H3
• InChIKey: GYBSSQCOHZSJCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6099769
• LogD (pH = 7.4): 3.2530947
• Log P: 4.749175
• 摩尔折射率: 125.3658 cm^3
• 极化性: 47.95395 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7