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

• ChemBase编号: 837615
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H26N4O/c23-22(27)10-13-26-16-18(19-7-1-2-9-21(19)26)15-25-12-4-3-8-20(25)17-6-5-11-24-14-17/h1-2,5-7,9,11,14,16,20H,3-4,8,10,12-13,15H2,(H2,23,27)
• InChIKey: TUADWRRBOVYVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indol-1-yl)propanamide
• 别名: 3-{3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1H-indol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.32657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59996617
• LogD (pH = 7.4): 1.0272182
• Log P: 2.562068
• 摩尔折射率: 107.458 cm^3
• 极化性: 42.841007 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 2.79
• LOG S: -2.92
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6