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

• ChemBase编号: 615361
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-3-12-23(13-4-2)14-7-16-26(23)22(28)19-9-10-21(27)25(18-19)17-11-20-8-5-6-15-24-20/h3-6,8,15,19H,1-2,7,9-14,16-18H2
• InChIKey: BBKFCXFINCZESS-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-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3181603
• LogD (pH = 7.4): 2.361553
• Log P: 2.3621376
• 摩尔折射率: 111.0262 cm^3
• 极化性: 43.05387 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: 2.28
• LOG S: -3.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8