3-[(dimethylamino)methyl]-1-(4-propylbenzoyl)piperidin-3-ol

• ChemBase编号: 634250
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H28N2O2/c1-4-6-15-7-9-16(10-8-15)17(21)20-12-5-11-18(22,14-20)13-19(2)3/h7-10,22H,4-6,11-14H2,1-3H3
• InChIKey: NOAVGRZVVRPSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-propylbenzoyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(4-propylbenzoyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(4-propylbenzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8053627
• LogD (pH = 7.4): 0.7916224
• Log P: 2.3916726
• 摩尔折射率: 90.5852 cm^3
• 极化性: 34.755844 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.48
• LOG S: -2.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5