5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 372802
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)Cc1ncccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-3-11-22(12-4-2)13-7-15-25(22)21(27)18-9-10-20(26)24(16-18)17-19-8-5-6-14-23-19/h3-6,8,14,18H,1-2,7,9-13,15-17H2
• InChIKey: TZCIGWCKNJUZHS-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-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.107434
• LogD (pH = 7.4): 2.1248972
• Log P: 2.1251247
• 摩尔折射率: 106.3268 cm^3
• 极化性: 41.209778 Å^3
• 极化表面积: 53.51 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: 1.9
• LOG S: -2.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7