methyl({1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 734366
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(n2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N6O/c1-20-11-14-12-25(22-21-14)15-7-9-24(10-8-15)19(26)17-13-23(2)18-6-4-3-5-16(17)18/h3-6,12-13,15,20H,7-11H2,1-2H3
• InChIKey: JYFCBNKZOYLLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3781544
• LogD (pH = 7.4): 0.35605285
• Log P: 1.0903637
• 摩尔折射率: 112.4202 cm^3
• 极化性: 39.340897 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4