N-[4-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-oxobutyl]acetamide

• ChemBase编号: 848447
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCNC(=O)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCCNC(=O)C)C
• InChI: InChI=1S/C17H30N6O2/c1-13(24)18-9-5-6-16(25)23-10-7-14(8-11-23)17-20-19-15(22(17)4)12-21(2)3/h14H,5-12H2,1-4H3,(H,18,24)
• InChIKey: QVVBOSNRNPGPBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.649354
• LogD (pH = 7.4): -1.6618003
• Log P: -1.610461
• 摩尔折射率: 98.6915 cm^3
• 极化性: 37.049034 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.12
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7