3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide

• ChemBase编号: 523608
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)CC)OC
• InChI: InChI=1S/C17H25N3O4/c1-3-16(22)19-14-9-13(6-7-15(14)24-2)18-17(23)20-8-4-5-12(10-20)11-21/h6-7,9,12,21H,3-5,8,10-11H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: DXUAPBXWGHXYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(4-methoxy-3-propanamidophenyl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-[4-methoxy-3-(propionylamino)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.31286
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92555475
• LogD (pH = 7.4): 0.92554975
• Log P: 0.9255548
• 摩尔折射率: 93.7877 cm^3
• 极化性: 34.721207 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.05
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5