N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 843618
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)Cn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)Cn1cncn1
• InChI: InChI=1S/C19H22N6O2/c26-18(11-25-13-20-12-22-25)24-7-3-4-14(10-24)9-21-19(27)17-8-15-5-1-2-6-16(15)23-17/h1-2,5-6,8,12-14,23H,3-4,7,9-11H2,(H,21,27)
• InChIKey: CYCOXDWOMHQZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2378937
• LogD (pH = 7.4): 0.23809183
• Log P: 0.23809849
• 摩尔折射率: 113.015 cm^3
• 极化性: 39.10631 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -4.16
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5