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

• ChemBase编号: 500200
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H29N5O/c1-4-22-15(12-20(2)3)18-19-16(22)13-8-10-21(11-9-13)17(23)14-6-5-7-14/h13-14H,4-12H2,1-3H3
• InChIKey: AZNAQCOMSNTNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(cyclobutylcarbonyl)piperidin-4-yl]-4-ethyl-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): -0.484272
• LogD (pH = 7.4): 0.4995088
• Log P: 0.55032116
• 摩尔折射率: 93.1824 cm^3
• 极化性: 35.084335 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5