2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 583807
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)N2C(CCOC)CCCC2)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C21H28N4O4/c1-28-12-10-18-5-3-4-11-24(18)21(27)16-6-8-19(9-7-16)25-14-17(13-22-25)23-20(26)15-29-2/h6-9,13-14,18H,3-5,10-12,15H2,1-2H3,(H,23,26)
• InChIKey: HMWWSRMRMIWEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: 2-methoxy-N-[1-(4-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.090952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.343753
• LogD (pH = 7.4): 1.3436788
• Log P: 1.343763
• 摩尔折射率: 112.329 cm^3
• 极化性: 42.366394 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.41
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6