2-methoxy-N-{1-[4-(3-propoxypiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 683308
• 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)N2CC(OCCC)CCC2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C21H28N4O4/c1-3-11-29-19-5-4-10-24(14-19)21(27)16-6-8-18(9-7-16)25-13-17(12-22-25)23-20(26)15-28-2/h6-9,12-13,19H,3-5,10-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: LNBRWEZMSHXGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-(3-propoxypiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[4-(3-propoxypiperidine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: 2-methoxy-N-(1-{4-[(3-propoxy-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): 1.718555
• LogD (pH = 7.4): 1.7184808
• Log P: 1.718565
• 摩尔折射率: 112.1352 cm^3
• 极化性: 42.366405 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: 1.92
• LOG S: -4.92
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5