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

• ChemBase编号: 528913
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-14-18(17-5-3-4-6-19(17)22-14)11-20(27)25-9-7-16(8-10-25)26-13-15(12-21-2)23-24-26/h3-6,13,16,21-22H,7-12H2,1-2H3
• InChIKey: KZEVUCGOXGSPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: N-methyl-1-(1-{1-[(2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}-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): -1.4221038
• LogD (pH = 7.4): 0.31210348
• Log P: 1.0464144
• 摩尔折射率: 116.7246 cm^3
• 极化性: 41.394325 Å^3
• 极化表面积: 78.84 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: 1.67
• LOG S: -3.3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5