1-(1-{1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 671113
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C1CCN(CC1)c1cccc(c1C)C)O
• InChI: InChI=1S/C23H35N5O/c1-17-5-4-6-23(19(17)3)27-13-7-21(8-14-27)26-11-9-22(10-12-26)28-16-20(24-25-28)15-18(2)29/h4-6,16,18,21-22,29H,7-15H2,1-3H3
• InChIKey: UDPUSVGCEGVDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 1-(1-{1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-{1-[1'-(2,3-dimethylphenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4434293
• LogD (pH = 7.4): 0.8628834
• Log P: 2.959515
• 摩尔折射率: 130.2134 cm^3
• 极化性: 44.99369 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.66
• LOG S: -2.51
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5