1-(2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 577749
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CC(=O)c1ccccc1C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H28N2O2/c1-16(23)18-9-2-3-10-19(18)20(24)22-14-5-4-8-17(22)11-15-21-12-6-7-13-21/h2-3,9-10,17H,4-8,11-15H2,1H3
• InChIKey: NYWBPGBLBSNGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479077
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.766285
• LogD (pH = 7.4): 0.9529837
• Log P: 2.2234206
• 摩尔折射率: 97.5703 cm^3
• 极化性: 37.22226 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5