4-(1-methyl-1H-imidazol-2-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 584118
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-16-13-23-21(25)17-11-14-26(15-12-17)22(27)24-18-7-9-20(10-8-18)28-19-5-3-2-4-6-19/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: GAWHOCBIGWTIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.890395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.627133
• LogD (pH = 7.4): 3.2903893
• Log P: 3.3230228
• 摩尔折射率: 109.7203 cm^3
• 极化性: 41.47422 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4