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

• ChemBase编号: 785866
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CC(Cc2cnccc2)CCC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O/c24-23(28)9-12-27-17-20(21-7-1-2-8-22(21)27)16-26-11-4-6-19(15-26)13-18-5-3-10-25-14-18/h1-3,5,7-8,10,14,17,19H,4,6,9,11-13,15-16H2,(H2,24,28)
• InChIKey: IUIHUJQUWDCTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.473883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85936457
• LogD (pH = 7.4): 0.40951422
• Log P: 2.7211733
• 摩尔折射率: 112.3428 cm^3
• 极化性: 44.611725 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.18
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7