N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 847429
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-15(2)12-21(27)24-20-6-9-23-26(20)17-7-10-25(11-8-17)14-16-4-5-18(28-3)13-19(16)22/h4-6,9,13,15,17H,7-8,10-12,14H2,1-3H3,(H,24,27)
• InChIKey: YZDQYCXRAROTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.858577
• LogD (pH = 7.4): 2.5147715
• Log P: 2.8965409
• 摩尔折射率: 119.5975 cm^3
• 极化性: 41.087738 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5