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

• ChemBase编号: 622073
• 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(Cc3cn(nc3)C)CC2)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O/c1-29-16-18(15-26-29)17-30-12-10-20(11-13-30)25(31)27-22-8-6-19(7-9-22)24-14-21-4-2-3-5-23(21)28-24/h2-9,14-16,20,28H,10-13,17H2,1H3,(H,27,31)
• InChIKey: HNMUDGQKADBHSJ-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-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93032664
• LogD (pH = 7.4): 2.7035108
• Log P: 3.5159037
• 摩尔折射率: 136.2635 cm^3
• 极化性: 49.596397 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: 3.21
• LOG S: -6.1
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5