(3R)-1-[(1-{[1-(2,4-dimethylbenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 478804
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C22H31N5O2/c1-16-3-4-21(17(2)11-16)22(29)26-9-5-18(6-10-26)12-27-14-19(23-24-27)13-25-8-7-20(28)15-25/h3-4,11,14,18,20,28H,5-10,12-13,15H2,1-2H3/t20-/m1/s1
• InChIKey: IIVXXEZWARWCRW-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5288477
• LogD (pH = 7.4): 1.788318
• Log P: 1.8965169
• 摩尔折射率: 125.491 cm^3
• 极化性: 43.08409 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.78
• LOG S: -2.76
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5