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

• ChemBase编号: 765111
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H24N6O2/c19-16(25)13-21-17-6-5-14(12-20-17)18(26)24-10-2-1-4-15(24)7-11-23-9-3-8-22-23/h3,5-6,8-9,12,15H,1-2,4,7,10-11,13H2,(H2,19,25)(H,20,21)
• InChIKey: HIUVUVIUNGHYPB-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]acetamide
• IUPAC传统名: 2-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• 别名: N~2~-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.019886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11560806
• LogD (pH = 7.4): -0.010024451
• Log P: -0.008483962
• 摩尔折射率: 110.857 cm^3
• 极化性: 36.89413 Å^3
• 极化表面积: 106.14 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: 0.22
• LOG S: -3.3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7