{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 641060
• 分子式: C20H37N5
• 平均质量: 347.54128
• 单一同位素质量: 347.30489621
• SMILES: n1n(cc(n1)CN(CC(C)C)C)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: CC(CN(Cc1nnn(c1)C1CCN(CC1)C1CCCCCC1)C)C
• InChI: InChI=1S/C20H37N5/c1-17(2)14-23(3)15-18-16-25(22-21-18)20-10-12-24(13-11-20)19-8-6-4-5-7-9-19/h16-17,19-20H,4-15H2,1-3H3
• InChIKey: RUVUSZFUCKYMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[1-(1-cycloheptylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-N,2-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0903556
• LogD (pH = 7.4): 0.3848871
• Log P: 3.5580473
• 摩尔折射率: 116.1494 cm^3
• 极化性: 40.928127 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: 3.15
• LOG S: -3.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9