methyl 2-{4-[5-(3-fluorobenzamido)-1H-pyrazol-1-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 331939
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN4O4/c1-33-24(32)20-8-3-2-7-19(20)23(31)28-13-10-18(11-14-28)29-21(9-12-26-29)27-22(30)16-5-4-6-17(25)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,30)
• InChIKey: PVJQEWVAKZJDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[5-(3-fluorobenzamido)-1H-pyrazol-1-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{4-[5-(3-fluorobenzamido)pyrazol-1-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 2-[(4-{5-[(3-fluorobenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.836265
• LogD (pH = 7.4): 2.8363338
• Log P: 2.8363354
• 摩尔折射率: 132.3827 cm^3
• 极化性: 44.805016 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 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: -6.66
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5