4-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 725980
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(=O)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)CCC(=O)N
• InChI: InChI=1S/C19H32N6O2/c1-23-17(14-24-10-4-2-3-5-11-24)21-22-19(23)15-8-12-25(13-9-15)18(27)7-6-16(20)26/h15H,2-14H2,1H3,(H2,20,26)
• InChIKey: PLTCSSFZMATBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.958893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.584194
• LogD (pH = 7.4): -1.0043588
• Log P: -0.7179968
• 摩尔折射率: 105.8921 cm^3
• 极化性: 39.999924 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6