1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 821788
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)COC)C1)Cc1c(F)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c1-27-12-16-8-15(22-23-16)9-21-19(26)14-6-7-18(25)24(11-14)10-13-4-2-3-5-17(13)20/h2-5,8,14H,6-7,9-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ZMOHUSUSYUNDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.767493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6570642
• LogD (pH = 7.4): 0.65708417
• Log P: 0.65710276
• 摩尔折射率: 98.6118 cm^3
• 极化性: 37.25097 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -3.17
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6