N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide

• ChemBase编号: 471023
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCC(NCc2c(c(c(cc2C)C)CO)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C19H31N3O2/c1-5-20-19(24)22-8-6-16(7-9-22)21-11-17-13(2)10-14(3)18(12-23)15(17)4/h10,16,21,23H,5-9,11-12H2,1-4H3,(H,20,24)
• InChIKey: CVXIAZPOJWPRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)piperidine-1-carboxamide
• 别名: N-ethyl-4-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.875039
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4081419
• LogD (pH = 7.4): -0.62959975
• Log P: 1.805148
• 摩尔折射率: 99.2898 cm^3
• 极化性: 37.78887 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5