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

• ChemBase编号: 682918
• 分子式: C20H38N6
• 平均质量: 362.55592
• 单一同位素质量: 362.31579525
• SMILES: n1(c(nnc1C1CCN(C2CCN(CC2)C(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCN(CC1)C(C)C)CN(C)C
• InChI: InChI=1S/C20H38N6/c1-6-26-19(15-23(4)5)21-22-20(26)17-7-11-25(12-8-17)18-9-13-24(14-10-18)16(2)3/h16-18H,6-15H2,1-5H3
• InChIKey: ZIGCNPGXUDWCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(1-isopropylpiperidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-ethyl-5-(1'-isopropyl-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): -5.4894123
• LogD (pH = 7.4): -1.8507774
• Log P: 0.89925104
• 摩尔折射率: 111.5295 cm^3
• 极化性: 42.378365 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: 2.23
• LOG S: -2.74
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6