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

• ChemBase编号: 475927
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H29FN4O2/c1-17-18(2)23(32-3)8-7-20(17)16-29-13-10-22(11-14-29)30-24(9-12-27-30)28-25(31)19-5-4-6-21(26)15-19/h4-9,12,15,22H,10-11,13-14,16H2,1-3H3,(H,28,31)
• InChIKey: UBWPAYMAZXMZPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3094522
• LogD (pH = 7.4): 3.010264
• Log P: 4.345434
• 摩尔折射率: 136.5739 cm^3
• 极化性: 46.807087 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5