1-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one

• ChemBase编号: 645488
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-16-21(14-15-23(18)17-8-2-1-3-9-17)19(25)20(10-4-5-11-20)22-12-6-7-13-22/h1-3,8-9H,4-7,10-16H2
• InChIKey: MUCFTKXJZANVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• 别名: 1-phenyl-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0241235
• LogD (pH = 7.4): 0.7150454
• Log P: 1.9020351
• 摩尔折射率: 97.1911 cm^3
• 极化性: 37.854275 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 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: -3.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3