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

• ChemBase编号: 621728
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCC)CN1CCCCCC1)C
• Canonical SMILES: CCCN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H33N5/c1-3-10-22-13-8-16(9-14-22)18-20-19-17(21(18)2)15-23-11-6-4-5-7-12-23/h16H,3-15H2,1-2H3
• InChIKey: LIEFPVBFUMFWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2057312
• LogD (pH = 7.4): -0.039381485
• Log P: 1.9165192
• 摩尔折射率: 98.178 cm^3
• 极化性: 37.165855 Å^3
• 极化表面积: 37.19 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: 3.11
• LOG S: -3.18
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5