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

• ChemBase编号: 353344
• 分子式: C20H37N5
• 平均质量: 347.54128
• 单一同位素质量: 347.30489621
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(CC1)CCC(C)(C)C
• Canonical SMILES: CC(CCN1CCC(CC1)n1nnc(c1)CN1CCCCCC1)(C)C
• InChI: InChI=1S/C20H37N5/c1-20(2,3)10-15-23-13-8-19(9-14-23)25-17-18(21-22-25)16-24-11-6-4-5-7-12-24/h17,19H,4-16H2,1-3H3
• InChIKey: QEDYTBCXFRLPKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2422333
• LogD (pH = 7.4): 0.44750023
• Log P: 3.2758048
• 摩尔折射率: 116.4303 cm^3
• 极化性: 40.928123 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: 3.5
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9