dimethyl[(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 682563
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc3n(ccc3cc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C21H30N6/c1-24(2)15-20-22-23-21(26(20)4)18-8-11-27(12-9-18)14-16-5-6-17-7-10-25(3)19(17)13-16/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3
• InChIKey: UHPFWSRPGFXGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(1-methylindol-6-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3727849
• LogD (pH = 7.4): 0.3291333
• Log P: 1.7891651
• 摩尔折射率: 112.7582 cm^3
• 极化性: 43.429874 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 1.98
• LOG S: -2.56
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5