N-(5-acetyl-2-methoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 378021
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)N1CCOCC1)C(=O)C
• InChI: InChI=1S/C19H27N3O4/c1-14(23)15-3-4-18(25-2)17(13-15)20-19(24)22-7-5-16(6-8-22)21-9-11-26-12-10-21/h3-4,13,16H,5-12H2,1-2H3,(H,20,24)
• InChIKey: LWQKWAFMBMSELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-methoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-acetyl-2-methoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(5-acetyl-2-methoxyphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3452932
• LogD (pH = 7.4): 0.240533
• Log P: 0.5330447
• 摩尔折射率: 100.7827 cm^3
• 极化性: 38.113567 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4