3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 616022
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2nocc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1nocc1)CN1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-16(13-23-8-3-2-4-9-23)19-20-17(22)14-6-5-10-24(12-14)18(25)15-7-11-26-21-15/h7,11,14H,2-6,8-10,12-13H2,1H3
• InChIKey: PCGYXWIYWQPMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 1-(isoxazol-3-ylcarbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8305068
• LogD (pH = 7.4): 0.46146712
• Log P: 0.57999206
• 摩尔折射率: 100.1621 cm^3
• 极化性: 36.81894 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4