N-[(4-chlorophenyl)methyl]-3-ethyl-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 479885
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(N1CC(CO)(CCC1)CC)NCc1ccc(Cl)cc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-2-16(12-20)8-3-9-19(11-16)15(21)18-10-13-4-6-14(17)7-5-13/h4-7,20H,2-3,8-12H2,1H3,(H,18,21)
• InChIKey: SQHJCIZCRZRDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-ethyl-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-ethyl-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-(4-chlorobenzyl)-3-ethyl-3-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423393
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3928492
• LogD (pH = 7.4): 2.3928494
• Log P: 2.3928494
• 摩尔折射率: 84.6375 cm^3
• 极化性: 32.850464 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4