3-fluoro-N-{1-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 363953
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)OC)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O3/c1-16-14-18(6-7-21(16)32-2)24(31)28-12-9-20(10-13-28)29-22(8-11-26-29)27-23(30)17-4-3-5-19(25)15-17/h3-8,11,14-15,20H,9-10,12-13H2,1-2H3,(H,27,30)
• InChIKey: XXMSGPPDXQGKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-{1-[1-(4-methoxy-3-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

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): 3.188538
• LogD (pH = 7.4): 3.188607
• Log P: 3.1886086
• 摩尔折射率: 131.8618 cm^3
• 极化性: 44.627563 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -7.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4