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

• ChemBase编号: 353036
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(C)(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CC(C)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-19(2,3)13-17(25)24-7-5-15(6-8-24)18-21-20-16(22(18)4)14-23-9-11-26-12-10-23/h15H,5-14H2,1-4H3
• InChIKey: FZALZJQHCPEJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41624954
• LogD (pH = 7.4): 0.4819138
• Log P: 0.48281857
• 摩尔折射率: 103.7597 cm^3
• 极化性: 39.46804 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5