3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 325543
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H31N3O2/c1-3-20-9-12-22(13-10-20)25(30)28-17-6-7-21(19-28)11-14-24(29)27(2)18-15-23-8-4-5-16-26-23/h3-5,8-10,12-13,16,21H,1,6-7,11,14-15,17-19H2,2H3
• InChIKey: DHWJURMLQMJFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4-vinylbenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.213896
• LogD (pH = 7.4): 3.257285
• Log P: 3.2578697
• 摩尔折射率: 120.3456 cm^3
• 极化性: 46.110508 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8