N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 501603
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNC(=O)CCc3c[nH]c4c3cccc4)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-18-6-4-12-26(15-18)22-17(5-3-11-23-22)14-25-21(28)10-9-16-13-24-20-8-2-1-7-19(16)20/h1-3,5,7-8,11,13,18,24,27H,4,6,9-10,12,14-15H2,(H,25,28)
• InChIKey: JADUOIRFPUSENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(1H-indol-3-yl)propanamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.777602
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.875985
• LogD (pH = 7.4): 2.5328012
• Log P: 2.5558228
• 摩尔折射率: 110.4733 cm^3
• 极化性: 43.040245 Å^3
• 极化表面积: 81.25 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: 2.0
• LOG S: -4.83
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6