(3R,5S)-5-[1-(2,4-dimethylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 377449
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)[C@H]1NC[C@@H](C1)O)c1c(cc(cc1)C)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1c1ccc(cc1C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O/c1-14-4-5-19(15(2)10-14)26-21(18-12-17(27)13-22-18)23-20(24-26)11-16-6-8-25(3)9-7-16/h4-5,10,16-18,22,27H,6-9,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: XPYSTDLQJREPFT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[1-(2,4-dimethylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{1-(2,4-dimethylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0924234
• LogD (pH = 7.4): 0.3476418
• Log P: 2.5854576
• 摩尔折射率: 109.7812 cm^3
• 极化性: 42.445152 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.65
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4