(3S)-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol

• ChemBase编号: 489616
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c25-16-5-9-24(14-16)19-4-3-15(12-22-19)20(26)23-10-6-17(7-11-23)27-18-2-1-8-21-13-18/h1-4,8,12-13,16-17,25H,5-7,9-11,14H2/t16-/m0/s1
• InChIKey: DDQLSINQZLFNIX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29774028
• LogD (pH = 7.4): 0.4466045
• Log P: 0.44870585
• 摩尔折射率: 102.2012 cm^3
• 极化性: 38.534847 Å^3
• 极化表面积: 78.79 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: -0.26
• LOG S: -2.97
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4