4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 578358
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)N2CCC(CC2)CCn2nccc2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-20-13-19(16-25(20)15-18-3-1-7-22-14-18)21(28)24-10-4-17(5-11-24)6-12-26-9-2-8-23-26/h1-3,7-9,14,17,19H,4-6,10-13,15-16H2
• InChIKey: LCRSTIKGHCONHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16247639
• LogD (pH = 7.4): 0.2338758
• Log P: 0.23488717
• 摩尔折射率: 117.2322 cm^3
• 极化性: 40.661118 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6