({4-cyclopropyl-5-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 609233
• 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)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H36N6/c1-4-24-11-9-17(10-12-24)25-13-7-16(8-14-25)20-22-21-19(15-23(2)3)26(20)18-5-6-18/h16-18H,4-15H2,1-3H3
• InChIKey: RHFHGHCGQPYYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-cyclopropyl-5-(1'-ethyl-1,4'-bipiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.664543
• LogD (pH = 7.4): -2.0036228
• Log P: 0.5914326
• 摩尔折射率: 109.5733 cm^3
• 极化性: 41.64617 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.96
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6