3-[(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propane-1,2-diol

• ChemBase编号: 584090
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1)O
• InChI: InChI=1S/C19H27N5O3/c25-14-17(26)13-21-18-3-2-16(12-20-18)19(27)23-9-4-15(5-10-23)6-11-24-8-1-7-22-24/h1-3,7-8,12,15,17,25-26H,4-6,9-11,13-14H2,(H,20,21)
• InChIKey: WPQGFCSUBCSSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propane-1,2-diol
• IUPAC传统名: 3-[(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propane-1,2-diol
• 别名: 3-{[5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.991707
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.25690418
• LogD (pH = 7.4): -0.13646932
• Log P: -0.13467726
• 摩尔折射率: 115.4554 cm^3
• 极化性: 38.69301 Å^3
• 极化表面积: 103.51 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: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.33
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 8