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

• ChemBase编号: 742383
• 分子式: C16H27N7O3
• 平均质量: 365.43068
• 单一同位素质量: 365.21753776
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CNC(=O)N
• InChI: InChI=1S/C16H27N7O3/c1-21-13(11-22-6-8-26-9-7-22)19-20-15(21)12-2-4-23(5-3-12)14(24)10-18-16(17)25/h12H,2-11H2,1H3,(H3,17,18,25)
• InChIKey: XCINQYMVITXVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7547495
• LogD (pH = 7.4): -2.6890857
• Log P: -2.688181
• 摩尔折射率: 96.9883 cm^3
• 极化性: 36.385567 Å^3
• 极化表面积: 118.61 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: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.7
• 极化表面积: 118.61 Å^2
• 可自由旋转的化学键: 5