(2S)-2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 416968
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)20(16-17-6-4-3-5-7-17)21(26)24-12-8-18(9-13-24)23-14-10-19(25)11-15-23/h3-7,18-20,25H,8-16H2,1-2H3/t20-/m0/s1
• InChIKey: HHMKXGBCSUFWFI-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 1'-(N,N-dimethyl-L-phenylalanyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4187164
• LogD (pH = 7.4): -1.192972
• Log P: 0.87851864
• 摩尔折射率: 105.9766 cm^3
• 极化性: 41.378582 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5