(1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 385730
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-15-17-6-11-24(13-17)19-3-2-18(12-21-19)20(27)23-9-4-16(5-10-23)14-25-8-1-7-22-25/h1-3,7-8,12,16-17,26H,4-6,9-11,13-15H2
• InChIKey: DRQHPPMTENPRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol
• 别名: [1-(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7431473
• LogD (pH = 7.4): 0.8288408
• Log P: 0.8300589
• 摩尔折射率: 116.5999 cm^3
• 极化性: 39.161503 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.98
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5