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

• ChemBase编号: 333689
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O2/c1-28-13-10-23-20(27)7-2-16-8-11-26(12-9-16)15-18-14-24-25-21(18)17-3-5-19(22)6-4-17/h3-6,14,16H,2,7-13,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ILUONVNBKMQVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7444
• LogD (pH = 7.4): 0.8354914
• Log P: 2.470643
• 摩尔折射率: 108.5891 cm^3
• 极化性: 42.52492 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.26
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8