3-[(dimethylamino)methyl]-3-hydroxy-N-(2,4,6-triethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 479886
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(Nc1c(cc(cc1CC)CC)CC)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCc1cc(CC)cc(c1NC(=O)N1CCCC(C1)(O)CN(C)C)CC
• InChI: InChI=1S/C21H35N3O2/c1-6-16-12-17(7-2)19(18(8-3)13-16)22-20(25)24-11-9-10-21(26,15-24)14-23(4)5/h12-13,26H,6-11,14-15H2,1-5H3,(H,22,25)
• InChIKey: ILNFDEJIIBSELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2,4,6-triethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2,4,6-triethylphenyl)piperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-3-hydroxy-N-(2,4,6-triethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.71958697
• LogD (pH = 7.4): 2.316584
• Log P: 3.9166088
• 摩尔折射率: 109.7299 cm^3
• 极化性: 41.468227 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.707376
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 3.4
• LOG S: -4.74
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3