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

• ChemBase编号: 500424
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)CC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)12-16(25)19(26)24-6-4-15(5-7-24)18-21-20-17(22(18)3)13-23-8-10-27-11-9-23/h14-15H,4-13H2,1-3H3
• InChIKey: OODHHFQIGWQMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4054225
• LogD (pH = 7.4): 0.47108635
• Log P: 0.47199112
• 摩尔折射率: 104.6306 cm^3
• 极化性: 39.568913 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.15
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6