N-[4-methoxy-2-(2-methylpropanamido)phenyl]piperidine-3-carboxamide

• ChemBase编号: 607373
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)C1CNCCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)C1CCCNC1
• InChI: InChI=1S/C17H25N3O3/c1-11(2)16(21)20-15-9-13(23-3)6-7-14(15)19-17(22)12-5-4-8-18-10-12/h6-7,9,11-12,18H,4-5,8,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: BNWRMBXSBUBVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]piperidine-3-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.465327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3919687
• LogD (pH = 7.4): -0.3733814
• Log P: 1.7940028
• 摩尔折射率: 91.7262 cm^3
• 极化性: 34.458916 Å^3
• 极化表面积: 79.46 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: 1.3
• LOG S: -2.64
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5