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

• ChemBase编号: 589956
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2n(c3c(c2)cccc3)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H30N6/c1-24(2)15-20-22-23-21(26(20)4)17-9-7-11-27(13-17)14-18-12-16-8-5-6-10-19(16)25(18)3/h5-6,8,10,12,17H,7,9,11,13-15H2,1-4H3
• InChIKey: ONMZHABEXFCJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(1-methylindol-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-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): -2.2884464
• LogD (pH = 7.4): 0.39822564
• Log P: 1.8650737
• 摩尔折射率: 112.4817 cm^3
• 极化性: 43.430855 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: 2.08
• LOG S: -2.64
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5