1-(1H-indole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 365402
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: c1(C(=O)N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]c2c1cccc2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H24N4O3/c31-25(29-23-11-3-4-12-24(23)33-19-8-5-13-27-15-19)18-7-6-14-30(17-18)26(32)21-16-28-22-10-2-1-9-20(21)22/h1-5,8-13,15-16,18,28H,6-7,14,17H2,(H,29,31)
• InChIKey: KZZYXUQBIWLNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1H-indole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(1H-indol-3-ylcarbonyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.187567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2694504
• LogD (pH = 7.4): 3.315303
• Log P: 3.315935
• 摩尔折射率: 126.6054 cm^3
• 极化性: 48.91546 Å^3
• 极化表面积: 87.32 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: 3.04
• LOG S: -6.33
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5