1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 719547
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H31N5O/c1-3-26-28-18(2)25(31-26)17-32-14-12-20(13-15-32)27(33)29-22-10-8-19(9-11-22)24-16-21-6-4-5-7-23(21)30-24/h4-11,16,20,30H,3,12-15,17H2,1-2H3,(H,28,31)(H,29,33)
• InChIKey: YYZSZKMAHPRJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810027
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9263657
• LogD (pH = 7.4): 3.0868068
• Log P: 3.8445454
• 摩尔折射率: 133.8515 cm^3
• 极化性: 53.220757 Å^3
• 极化表面积: 76.81 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: 3.94
• LOG S: -6.55
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5