N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase编号: 497808
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c23-21(27)18-7-4-8-19(15-18)24-22(28)25-13-11-17(12-14-25)20(26)10-9-16-5-2-1-3-6-16/h1-8,15,17,20,26H,9-14H2,(H2,23,27)(H,24,28)
• InChIKey: JHGMTTZFKGZQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.033437
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.471533
• LogD (pH = 7.4): 2.4715326
• Log P: 2.4715335
• 摩尔折射率: 110.6506 cm^3
• 极化性: 41.475468 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6