2-(hydroxymethyl)-N-[4-methyl-3-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 689490
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C17H26N2O2/c1-12(2)16-10-14(8-7-13(16)3)18-17(21)19-9-5-4-6-15(19)11-20/h7-8,10,12,15,20H,4-6,9,11H2,1-3H3,(H,18,21)
• InChIKey: UOUFPSLEDPQANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-methyl-3-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-(3-isopropyl-4-methylphenyl)piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(3-isopropyl-4-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.724526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3032246
• LogD (pH = 7.4): 3.3032243
• Log P: 3.3032246
• 摩尔折射率: 86.7276 cm^3
• 极化性: 32.64952 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3