N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 706096
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O3/c31-25(18-5-6-22-23(14-18)33-16-32-22)28-24-7-10-26-30(24)20-8-11-29(12-9-20)15-19-13-17-3-1-2-4-21(17)27-19/h1-7,10,13-14,20,27H,8-9,11-12,15-16H2,(H,28,31)
• InChIKey: MKOVGBXXWREZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.111125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26088566
• LogD (pH = 7.4): 2.032865
• Log P: 2.9755576
• 摩尔折射率: 136.5428 cm^3
• 极化性: 48.767914 Å^3
• 极化表面积: 84.41 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: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.28
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5