2-cycloheptyl-1-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 699782
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-25-15-18-14-23(21-20-18)13-17-8-10-22(11-9-17)19(24)12-16-6-4-2-3-5-7-16/h14,16-17H,2-13,15H2,1H3
• InChIKey: DRMYFMRJRMVDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-1-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-(cycloheptylacetyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4384506
• LogD (pH = 7.4): 2.4384522
• Log P: 2.4384522
• 摩尔折射率: 109.2819 cm^3
• 极化性: 37.934593 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.73
• LOG S: -3.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6