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

• ChemBase编号: 425139
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H26N6O2/c1-20-18(26)14-22-17-7-6-15(13-21-17)19(27)25-11-3-2-5-16(25)8-12-24-10-4-9-23-24/h4,6-7,9-10,13,16H,2-3,5,8,11-12,14H2,1H3,(H,20,26)(H,21,22)
• InChIKey: ORPXQIDDGKTXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• IUPAC传统名: N-methyl-2-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• 别名: N~1~-methyl-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: 14.716051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.108085535
• LogD (pH = 7.4): 0.21365188
• Log P: 0.21519211
• 摩尔折射率: 115.7537 cm^3
• 极化性: 38.72899 Å^3
• 极化表面积: 92.15 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: -0.32
• LOG S: -2.94
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7