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

• ChemBase编号: 752239
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C20H32N2O3/c1-14-10-15(2)19(13-24)16(3)18(14)12-22-8-4-6-17(11-22)20(25)21-7-5-9-23/h10,17,23-24H,4-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: AMCUSWZCXVLWNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9488125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6621286
• LogD (pH = 7.4): -0.32152978
• Log P: 1.7031662
• 摩尔折射率: 102.6447 cm^3
• 极化性: 39.114033 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7