3-(benzyloxy)-N-(3-carbamoyl-4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 705814
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CC(OCc2ccccc2)CCC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-19-10-9-16(12-18(19)20(22)25)23-21(26)24-11-5-8-17(13-24)28-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: IMUUQKSQMUPHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.169776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1607938
• LogD (pH = 7.4): 2.1607943
• Log P: 2.160794
• 摩尔折射率: 107.8 cm^3
• 极化性: 40.47043 Å^3

Provided by Chembridge

• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.7