N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 504611
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CO
• InChI: InChI=1S/C17H25N3O3/c1-2-6-16(22)18-13-7-5-8-14(11-13)19-17(23)20-10-4-3-9-15(20)12-21/h5,7-8,11,15,21H,2-4,6,9-10,12H2,1H3,(H,18,22)(H,19,23)
• InChIKey: PTRWELHBNDBQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-[3-(butyrylamino)phenyl]-2-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037242
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9276088
• LogD (pH = 7.4): 1.9276079
• Log P: 1.9276088
• 摩尔折射率: 91.5865 cm^3
• 极化性: 34.01869 Å^3
• 极化表面积: 81.67 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: 1.35
• LOG S: -2.68
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5