1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 500001
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCCCC2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-20-18(25)17-13-24(22-21-17)16-8-10-23(11-9-16)19(26)15-6-4-3-5-7-15/h13-16H,3-12H2,1-2H3,(H,20,25)
• InChIKey: RYZSRYWCOUNEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(cyclohexylcarbonyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0919008
• LogD (pH = 7.4): 2.0918841
• Log P: 2.0919025
• 摩尔折射率: 111.5902 cm^3
• 极化性: 38.34667 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4