({5-[1-(4-chlorobenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 564295
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ccc(cc2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O/c1-22(2)12-16-20-21-17(23(16)3)14-5-4-10-24(11-14)18(25)13-6-8-15(19)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
• InChIKey: MSZJGSJWKBRDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-chlorobenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-chlorobenzoyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-chlorobenzoyl)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): 0.54562145
• LogD (pH = 7.4): 1.5320879
• Log P: 1.5832748
• 摩尔折射率: 101.7549 cm^3
• 极化性: 37.863655 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: 1.15
• LOG S: -2.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4