1-{3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2,2-dimethylpropyl}azepane

• ChemBase编号: 569681
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: n1n(cc(n1)C1CC1)C1CCN(CC(CN2CCCCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCCCC1)(CN1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C21H37N5/c1-21(2,16-24-11-5-3-4-6-12-24)17-25-13-9-19(10-14-25)26-15-20(22-23-26)18-7-8-18/h15,18-19H,3-14,16-17H2,1-2H3
• InChIKey: ZODXABRSCFHCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2,2-dimethylpropyl}azepane
• IUPAC传统名: 1-{3-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2,2-dimethylpropyl}azepane
• 别名: 1-{3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2,2-dimethylpropyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.458853
• LogD (pH = 7.4): -0.13239291
• Log P: 3.3034167
• 摩尔折射率: 119.147 cm^3
• 极化性: 41.96395 Å^3
• 极化表面积: 37.19 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: 2.81
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6