N-(3-carbamoyl-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 749956
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-26-17-6-5-14(12-16(17)18(20)24)21-19(25)23-7-3-2-4-15(23)13-22-8-10-27-11-9-22/h5-6,12,15H,2-4,7-11,13H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: AMQRWNHTFVPHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-methoxyphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.163999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58486897
• LogD (pH = 7.4): 0.6319106
• Log P: 0.7280091
• 摩尔折射率: 103.8385 cm^3
• 极化性: 39.071766 Å^3
• 极化表面积: 97.13 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5