N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 353706
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C21H28N6O/c1-3-26(4-2)21(28)20-15-27(24-23-20)18-9-7-11-25(14-18)13-17-12-16-8-5-6-10-19(16)22-17/h5-6,8,10,12,15,18,22H,3-4,7,9,11,13-14H2,1-2H3
• InChIKey: XONDRKGMHCLBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.660704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22175118
• LogD (pH = 7.4): 1.9802611
• Log P: 2.645134
• 摩尔折射率: 122.1223 cm^3
• 极化性: 43.030758 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.25
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4