1-[4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 823786
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O2/c1-15(23)21-11-9-17(10-12-21)19(24)22-13-18(20(2,3)14-22)16-7-5-4-6-8-16/h4-8,17-18H,9-14H2,1-3H3
• InChIKey: HFIYGRJBKRQUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-acetyl-4-[(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7781305
• LogD (pH = 7.4): 1.7781318
• Log P: 1.778132
• 摩尔折射率: 95.2341 cm^3
• 极化性: 37.067493 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2