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

• ChemBase编号: 583469
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)OC)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H27FN4O3/c1-28-19-12-17(22)3-2-15(19)13-25-9-5-18(6-10-25)26-20(4-8-23-26)24-21(27)16-7-11-29-14-16/h2-4,8,12,16,18H,5-7,9-11,13-14H2,1H3,(H,24,27)
• InChIKey: PVLOVPUTCSBWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48607635
• LogD (pH = 7.4): 1.1869324
• Log P: 1.5967617
• 摩尔折射率: 119.8167 cm^3
• 极化性: 41.088203 Å^3
• 极化表面积: 68.62 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: 1.68
• LOG S: -4.22
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5