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

• ChemBase编号: 566853
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-19(2,3)18(25)24-12-8-15(9-13-24)17-21-20-16(22(17)4)14-23-10-6-5-7-11-23/h15H,5-14H2,1-4H3
• InChIKey: UXPIEVQKPSYXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20739998
• LogD (pH = 7.4): 1.5002375
• Log P: 1.6190509
• 摩尔折射率: 102.278 cm^3
• 极化性: 38.76411 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4