1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 682359
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-14-18(17-4-2-3-5-19(17)22-14)10-20(27)25-8-6-15(7-9-25)12-26-13-16(11-21)23-24-26/h2-5,13,15,22H,6-12,21H2,1H3
• InChIKey: WWFNWCICRKGHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 1-[1-({1-[(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4911033
• LogD (pH = 7.4): 0.17397949
• Log P: 1.0744348
• 摩尔折射率: 116.768 cm^3
• 极化性: 41.31364 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.47
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 5