dimethyl[(4-methyl-5-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 754658
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ccc(cc2)CC(C)C)CCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)13-17-8-10-18(11-9-17)22(28)27-12-6-7-19(14-27)21-24-23-20(26(21)5)15-25(3)4/h8-11,16,19H,6-7,12-15H2,1-5H3
• InChIKey: OOWJEGZOQPQHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: ({5-[1-(4-isobutylbenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6311545
• LogD (pH = 7.4): 2.617621
• Log P: 2.668808
• 摩尔折射率: 115.7419 cm^3
• 极化性: 43.264748 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6