N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase编号: 417426
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C24H27FN4O/c1-17-6-7-18(2)20(14-17)16-28-12-9-22(10-13-28)29-23(8-11-26-29)27-24(30)19-4-3-5-21(25)15-19/h3-8,11,14-15,22H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: NTSISHSIBMIUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-{1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.071212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2835981
• LogD (pH = 7.4): 2.8589876
• Log P: 4.5031056
• 摩尔折射率: 130.1107 cm^3
• 极化性: 44.282356 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5