5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

• ChemBase编号: 416605
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H34N2O3/c1-4-14-25(15-5-2)16-6-17-27(25)24(29)21-9-12-23(28)26(19-21)18-13-20-7-10-22(30-3)11-8-20/h4-5,7-8,10-11,21H,1-2,6,9,12-19H2,3H3
• InChIKey: DMYJBYHNAUCCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3923109
• LogD (pH = 7.4): 3.3923151
• Log P: 3.3923154
• 摩尔折射率: 120.2241 cm^3
• 极化性: 46.470592 Å^3
• 极化表面积: 49.85 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: 3.95
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8