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

• ChemBase编号: 665728
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)CNC(=O)N
• InChI: InChI=1S/C17H29N7O2/c1-22-14(12-23-7-3-2-4-8-23)20-21-16(22)13-5-9-24(10-6-13)15(25)11-19-17(18)26/h13H,2-12H2,1H3,(H3,18,19,26)
• InChIKey: AUJYSAHKIMZRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0309644
• LogD (pH = 7.4): -1.7381277
• Log P: -1.6193143
• 摩尔折射率: 100.0558 cm^3
• 极化性: 37.482937 Å^3
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.81
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5