1-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

• ChemBase编号: 726755
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C22H34N6/c1-18-8-7-9-20(23-18)16-28-14-10-19(11-15-28)22-25-24-21(26(22)2)17-27-12-5-3-4-6-13-27/h7-9,19H,3-6,10-17H2,1-2H3
• InChIKey: COMUJWWSDHRZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane
• IUPAC传统名: 1-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]azepane
• 别名: 1-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1446686
• LogD (pH = 7.4): 1.0876973
• Log P: 1.7568315
• 摩尔折射率: 115.4304 cm^3
• 极化性: 43.942596 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: 2.45
• LOG S: -1.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5