1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 556582
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-20-7-4-14-23(20)18-10-8-16(9-11-18)21(26)24-13-2-1-6-19(24)17-5-3-12-22-15-17/h3,5,8-12,15,19H,1-2,4,6-7,13-14H2
• InChIKey: GOWLGVIQFQTPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-{4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• Log P: 2.0169516
• 摩尔折射率: 100.0719 cm^3
• 极化性: 38.161644 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9483646
• LogD (pH = 7.4): 2.0159986

Provided by Chembridge

• Log P: 1.0
• LOG S: -1.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0