2-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]ethan-1-ol

• ChemBase编号: 508011
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N5O2/c24-13-9-19-17-6-5-15(14-20-17)18(25)23-11-2-1-4-16(23)7-12-22-10-3-8-21-22/h3,5-6,8,10,14,16,24H,1-2,4,7,9,11-13H2,(H,19,20)
• InChIKey: FBONGNXQSFRLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]ethanol
• 别名: 2-{[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50759655
• LogD (pH = 7.4): 0.6285719
• Log P: 0.63037336
• 摩尔折射率: 109.2425 cm^3
• 极化性: 36.288387 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7