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

• ChemBase编号: 619531
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-18-8-9-21(19(2)16-18)24-22(27)25-14-12-23(17-26,13-15-25)11-10-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,27)
• InChIKey: KFRHZEQACNYQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967261
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.531208
• LogD (pH = 7.4): 4.531208
• Log P: 4.531208
• 摩尔折射率: 111.7109 cm^3
• 极化性: 42.18034 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5