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

• ChemBase编号: 693525
• 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(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(13-14-25)18-7-6-16(15-20-18)19(26)24-11-3-2-5-17(24)8-12-23-10-4-9-21-23/h4,6-7,9-10,15,17,25H,2-3,5,8,11-14H2,1H3
• InChIKey: IIARXBBQKJCLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]ethanol
• 别名: 2-{methyl[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: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1762506
• LogD (pH = 7.4): 1.2643822
• Log P: 1.2656391
• 摩尔折射率: 113.4773 cm^3
• 极化性: 38.12474 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7