4-(benzyloxy)-N-(5-carbamoyl-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 612228
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CCC(CC1)OCc1ccccc1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-15-7-8-17(20(22)25)13-19(15)23-21(26)24-11-9-18(10-12-24)27-14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: JNIYOMGCFMVKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-N-(5-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(benzyloxy)-N-(5-carbamoyl-2-methylphenyl)piperidine-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-4-(benzyloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.374483
• LogD (pH = 7.4): 2.374483
• Log P: 2.3744836
• 摩尔折射率: 106.5988 cm^3
• 极化性: 39.702976 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.47
• LOG S: -3.99
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5