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

• ChemBase编号: 758148
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C19H31N7/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24/h13,15,18H,2-12,14H2,1H3,(H,20,21)
• InChIKey: RTFKDKLBVSBXDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4707556
• LogD (pH = 7.4): 0.024108011
• Log P: 1.022214
• 摩尔折射率: 115.5694 cm^3
• 极化性: 39.883068 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 0.95
• LOG S: -1.61
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5