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

• ChemBase编号: 610672
• 分子式: C18H31N7O3
• 平均质量: 393.48384
• 单一同位素质量: 393.24883789
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N7O3/c1-22(2)18(27)19-12-16(26)25-6-4-14(5-7-25)17-21-20-15(23(17)3)13-24-8-10-28-11-9-24/h14H,4-13H2,1-3H3,(H,19,27)
• InChIKey: YCHTWCSTQGWLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(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: 3,3-dimethyl-1-(2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• 别名: N,N-dimethyl-N'-(2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.611835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3073974
• LogD (pH = 7.4): -2.2417336
• Log P: -2.2408288
• 摩尔折射率: 106.7817 cm^3
• 极化性: 40.0432 Å^3
• 极化表面积: 95.83 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: 1
• Log P: -0.7
• LOG S: -2.78
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5