4-hydroxy-N-(4-methyl-3-propanamidophenyl)-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 542668
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-20(26)24-19-15-18(10-9-16(19)2)23-21(27)25-13-11-22(28,12-14-25)17-7-5-4-6-8-17/h4-10,15,28H,3,11-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: JJXQXAROYOVMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(4-methyl-3-propanamidophenyl)-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(4-methyl-3-propanamidophenyl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-hydroxy-N-[4-methyl-3-(propionylamino)phenyl]-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.309961
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7427318
• LogD (pH = 7.4): 2.7427313
• Log P: 2.7427318
• 摩尔折射率: 112.1487 cm^3
• 极化性: 41.674488 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4