4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 508849
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1(c(nnc1C1CCN(C2CCN(CC2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H36N6/c1-3-26-19(16-24-10-4-5-11-24)21-22-20(26)17-6-14-25(15-7-17)18-8-12-23(2)13-9-18/h17-18H,3-16H2,1-2H3
• InChIKey: YAGFQLBIYWUTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.067128
• LogD (pH = 7.4): -2.080912
• Log P: 0.5316655
• 摩尔折射率: 109.9031 cm^3
• 极化性: 41.646397 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.57
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5