3-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol

• ChemBase编号: 456542
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H27N5O2/c25-14-4-9-20-18-7-6-16(15-21-18)19(26)24-12-2-1-5-17(24)8-13-23-11-3-10-22-23/h3,6-7,10-11,15,17,25H,1-2,4-5,8-9,12-14H2,(H,20,21)
• InChIKey: TYPRIXLGWBAMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• IUPAC传统名: 3-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• 别名: 3-{[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56217706
• LogD (pH = 7.4): 0.68843967
• Log P: 0.69033307
• 摩尔折射率: 114.1079 cm^3
• 极化性: 38.125336 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8