1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 408077
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)14-18(22)12-7-13-20(15-18)17(21)11-6-10-16-8-4-3-5-9-16/h3-5,8-9,22H,6-7,10-15H2,1-2H3
• InChIKey: FMJOEBCFTKTXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-phenylbutan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-(4-phenylbutanoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3386229
• LogD (pH = 7.4): 0.25835842
• Log P: 1.8584167
• 摩尔折射率: 89.5954 cm^3
• 极化性: 35.054768 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.87
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6