3-(hydroxymethyl)-N-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 486844
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CC(Cc2c(C)cccc2)(CO)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1cccc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-17-7-3-4-8-18(17)14-22(16-25)11-6-12-24(15-22)21(26)23-19-9-5-10-20(13-19)27-2/h3-5,7-10,13,25H,6,11-12,14-16H2,1-2H3,(H,23,26)
• InChIKey: JZQQSLNCOCOLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(3-methoxyphenyl)-3-(2-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.999153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5714543
• LogD (pH = 7.4): 3.571453
• Log P: 3.5714543
• 摩尔折射率: 108.3779 cm^3
• 极化性: 41.158127 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4