[(5-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 566048
• 分子式: C17H24Cl2N6
• 平均质量: 383.31866
• 单一同位素质量: 382.14395016
• SMILES: n1(c(nnc1C1CCN(Cc2c(Cl)cncc2Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C17H24Cl2N6/c1-23(2)11-16-21-22-17(24(16)3)12-4-6-25(7-5-12)10-13-14(18)8-20-9-15(13)19/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: GLCWTHVZBVJWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9670835
• LogD (pH = 7.4): 1.2962264
• Log P: 1.457144
• 摩尔折射率: 104.2277 cm^3
• 极化性: 39.341373 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.58
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5