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

• ChemBase编号: 677187
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1nc(cn1CC1CCN(C(=O)C2(C)CCCCC2)CC1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C21H35N5O2/c1-21(8-3-2-4-9-21)20(28)25-11-5-17(6-12-25)13-26-15-18(22-23-26)14-24-10-7-19(27)16-24/h15,17,19,27H,2-14,16H2,1H3/t19-/m0/s1
• InChIKey: ACANXMRYFUSUJY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-{[1-({1-[(1-methylcyclohexyl)carbonyl]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): 0.31734192
• LogD (pH = 7.4): 1.5768173
• Log P: 1.6850163
• 摩尔折射率: 120.4413 cm^3
• 极化性: 42.34578 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: 0.51
• LOG S: -2.48
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5