2-[methyl({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethan-1-ol

• ChemBase编号: 406600
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(11-12-24)17-4-3-16(13-19-17)18(25)22-9-5-15(6-10-22)14-23-8-2-7-20-23/h2-4,7-8,13,15,24H,5-6,9-12,14H2,1H3
• InChIKey: AVUPNBZFDLYLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethanol
• 别名: 2-[methyl(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)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): 0.6746525
• LogD (pH = 7.4): 0.7630475
• Log P: 0.76430845
• 摩尔折射率: 109.0497 cm^3
• 极化性: 36.209763 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -4.01
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6