N-{[4-(3-methoxypiperidine-1-carbonyl)phenyl]methyl}-2-methylpropanamide

• ChemBase编号: 327812
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc(cc1)CNC(=O)C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)17(21)19-11-14-6-8-15(9-7-14)18(22)20-10-4-5-16(12-20)23-3/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,21)
• InChIKey: WNEYMUVFGXLKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypiperidine-1-carbonyl)phenyl]methyl}-2-methylpropanamide
• IUPAC传统名: N-{[4-(3-methoxypiperidine-1-carbonyl)phenyl]methyl}-2-methylpropanamide
• 别名: N-{4-[(3-methoxy-1-piperidinyl)carbonyl]benzyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.288102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8779643
• LogD (pH = 7.4): 1.8779644
• Log P: 1.8779644
• 摩尔折射率: 90.3031 cm^3
• 极化性: 34.58894 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.0
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3