3-[(dimethylamino)methyl]-3-hydroxy-N-(2-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 443408
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccccc1Oc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-23(2)15-21(26)13-8-14-24(16-21)20(25)22-18-11-6-7-12-19(18)27-17-9-4-3-5-10-17/h3-7,9-12,26H,8,13-16H2,1-2H3,(H,22,25)
• InChIKey: GFYLQTBWOONTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2-phenoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.751289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6540887
• LogD (pH = 7.4): 0.9428977
• Log P: 2.5429258
• 摩尔折射率: 107.0441 cm^3
• 极化性: 40.97866 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5