1-(1-ethylpiperidin-4-yl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 545980
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C18H33N5/c1-4-21-9-5-17(6-10-21)22-11-7-18(8-12-22)23-14-16(19-20-23)13-15(2)3/h14-15,17-18H,4-13H2,1-3H3
• InChIKey: JXVROGGHZLORBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1'-ethyl-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3026586
• LogD (pH = 7.4): -0.7714967
• Log P: 1.994144
• 摩尔折射率: 107.3372 cm^3
• 极化性: 37.165783 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8