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

• ChemBase编号: 833232
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)C2CC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C15H25N5O/c1-18(2)10-13-16-17-14(19(13)3)12-5-4-8-20(9-12)15(21)11-6-7-11/h11-12H,4-10H2,1-3H3
• InChIKey: VWEBEKZHHGNBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cyclopropylcarbonyl)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): -1.1328018
• LogD (pH = 7.4): -0.146335
• Log P: -0.095148005
• 摩尔折射率: 83.6788 cm^3
• 极化性: 31.40781 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: 0.04
• LOG S: -2.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4