N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 658553
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C23H30N2O3/c1-18-8-9-21(19(2)16-18)24-22(27)25-13-10-23(17-26,11-14-25)12-15-28-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,27)
• InChIKey: PXGSCEAKDQTSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9670105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8503084
• LogD (pH = 7.4): 3.8503084
• Log P: 3.8503084
• 摩尔折射率: 113.2035 cm^3
• 极化性: 42.925217 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.71
• LOG S: -5.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6