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

• ChemBase编号: 419749
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-16-13-23-21(25)18-11-14-26(15-12-18)22(27)24-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-10,13,16,18H,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: OHQGNIWCLBUKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.783602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.774071
• LogD (pH = 7.4): 3.437326
• Log P: 3.4699612
• 摩尔折射率: 108.6157 cm^3
• 极化性: 42.128014 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3