1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 821270
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H28FN3O2/c1-3-27-13-12-25-20(14-16(2)23-25)21(26)24-10-8-18(9-11-24)15-17-4-6-19(22)7-5-17/h4-7,14,18H,3,8-13,15H2,1-2H3
• InChIKey: JHXMPAXHBSEZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9186554
• LogD (pH = 7.4): 2.9187605
• Log P: 2.9187617
• 摩尔折射率: 115.6973 cm^3
• 极化性: 39.22917 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7