2-methyl-1-[3-(3-phenylpropanoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 822055
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)C(N1CCCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C(N1CCCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-22(2,24-15-6-7-16-24)21(26)23-14-8-11-19(17-23)20(25)13-12-18-9-4-3-5-10-18/h3-5,9-10,19H,6-8,11-17H2,1-2H3
• InChIKey: PJMRXECIVGBCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(3-phenylpropanoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[3-(3-phenylpropanoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{1-[2-methyl-2-(1-pyrrolidinyl)propanoyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.493376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2023109
• LogD (pH = 7.4): 2.9488387
• Log P: 3.553442
• 摩尔折射率: 105.5384 cm^3
• 极化性: 41.148815 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6