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

• ChemBase编号: 702099
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(CN(C)C)(CO)CCC1)Nc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1cccc(c1)Oc1ccccc1)CN(C)C
• InChI: InChI=1S/C22H29N3O3/c1-24(2)15-22(17-26)12-7-13-25(16-22)21(27)23-18-8-6-11-20(14-18)28-19-9-4-3-5-10-19/h3-6,8-11,14,26H,7,12-13,15-17H2,1-2H3,(H,23,27)
• InChIKey: JPDRUJSHDKBZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50863177
• LogD (pH = 7.4): 1.1737351
• Log P: 2.565594
• 摩尔折射率: 111.9198 cm^3
• 极化性: 42.819355 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6