3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 583389
• 分子式: C25H35FN4O
• 平均质量: 426.5700032
• 单一同位素质量: 426.27948998
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C25H35FN4O/c26-23-11-5-4-10-21(23)15-27-24(31)13-12-19-7-6-14-30(17-19)18-22-16-28-29-25(22)20-8-2-1-3-9-20/h4-5,10-11,16,19-20H,1-3,6-9,12-15,17-18H2,(H,27,31)(H,28,29)
• InChIKey: STPJXOUECRTTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.475141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6609795
• LogD (pH = 7.4): 3.413269
• Log P: 4.5318418
• 摩尔折射率: 123.1107 cm^3
• 极化性: 47.03603 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8