(3R,5S)-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 571720
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-3-2-4-15(9-13)17-12-22-23-19(17)14-5-7-24(8-6-14)20(26)18-10-16(25)11-21-18/h2-4,9,12,14,16,18,21,25H,5-8,10-11H2,1H3,(H,22,23)/t16-,18+/m1/s1
• InChIKey: WJUBBDFODWNQSR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.17898
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1224968
• LogD (pH = 7.4): -0.7609507
• Log P: 0.9736378
• 摩尔折射率: 101.6027 cm^3
• 极化性: 40.162537 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3