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

• ChemBase编号: 728786
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H30N6O2/c1-22-16(13-23-9-3-2-4-10-23)20-21-18(22)14-6-5-11-24(12-14)17(26)8-7-15(19)25/h14H,2-13H2,1H3,(H2,19,25)
• InChIKey: NHSGWYXDJSGYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4171572
• LogD (pH = 7.4): -1.125183
• Log P: -1.006658
• 摩尔折射率: 101.1371 cm^3
• 极化性: 38.164635 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: -0.2
• LOG S: -2.98
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6