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

• ChemBase编号: 672481
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccn1C)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O/c1-29-15-12-26-24(29)17-30-13-10-19(11-14-30)25(31)27-21-8-6-18(7-9-21)23-16-20-4-2-3-5-22(20)28-23/h2-9,12,15-16,19,28H,10-11,13-14,17H2,1H3,(H,27,31)
• InChIKey: PSRUNZCDTHTYKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6774969
• LogD (pH = 7.4): 3.0576394
• Log P: 3.266416
• 摩尔折射率: 124.5386 cm^3
• 极化性: 49.60431 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.08
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5