N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 326322
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O/c29-23(22-19-8-2-4-10-21(19)26-27-22)25-12-16-6-5-11-28(14-16)15-17-13-24-20-9-3-1-7-18(17)20/h1-4,7-10,13,16,24H,5-6,11-12,14-15H2,(H,25,29)(H,26,27)
• InChIKey: MPVSXAWYIGQMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.267539
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.18110752
• LogD (pH = 7.4): 1.3066398
• Log P: 2.5991027
• 摩尔折射率: 115.5456 cm^3
• 极化性: 46.031357 Å^3
• 极化表面积: 76.81 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: 3
• 质子供体: 3
• Log P: 3.67
• LOG S: -5.28
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5