N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 399369
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H27N5O/c23-17(19-10-8-14-5-2-1-3-6-14)16-13-22(21-20-16)12-15-7-4-9-18-11-15/h5,13,15,18H,1-4,6-12H2,(H,19,23)
• InChIKey: BZTPDLIABFUPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.52937
• LogD (pH = 7.4): -1.0576537
• Log P: 1.55303
• 摩尔折射率: 103.0701 cm^3
• 极化性: 34.636513 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6