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

• ChemBase编号: 517544
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1N(CCNC1=O)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H28N6O3/c1-22-14(9-12-3-5-18-6-4-12)20-21-15(22)11-23-8-7-19-17(25)13(23)10-16(24)26-2/h12-13,18H,3-11H2,1-2H3,(H,19,25)
• InChIKey: DNFODLVIMLJEEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.661966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9025087
• LogD (pH = 7.4): -4.430893
• Log P: -1.6561543
• 摩尔折射率: 97.5757 cm^3
• 极化性: 37.358368 Å^3
• 极化表面积: 101.38 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: 7
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.31
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7