N-(4-methoxy-3-propanamidophenyl)-3-phenylpiperidine-1-carboxamide

• ChemBase编号: 640874
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(c2ccccc2)CCC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-21(26)24-19-14-18(11-12-20(19)28-2)23-22(27)25-13-7-10-17(15-25)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17H,3,7,10,13,15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: RJOMYHCHIHNWFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3131275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4544806
• LogD (pH = 7.4): 3.4544756
• Log P: 3.4544806
• 摩尔折射率: 112.0528 cm^3
• 极化性: 41.811947 Å^3
• 极化表面积: 70.67 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: 3.24
• LOG S: -4.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5