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

• ChemBase编号: 728957
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H28N6O/c1-16-12-22(20-4-2-3-5-21(20)23-16)27-10-6-18(7-11-27)28-14-17(24-25-28)13-26-9-8-19(29)15-26/h2-5,12,14,18-19,29H,6-11,13,15H2,1H3/t19-/m0/s1
• InChIKey: UHAMHZGCXMPSMK-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5586782
• LogD (pH = 7.4): 0.22510882
• Log P: 1.5081497
• 摩尔折射率: 124.6602 cm^3
• 极化性: 44.386795 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 1.8
• LOG S: -2.59
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4