1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 725506
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C18H21ClFN3O2/c1-12-16(19)17(22(2)21-12)18(24)23-9-3-4-13(10-23)11-25-15-7-5-14(20)6-8-15/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: CSWLAKRSQXEAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.651562
• LogD (pH = 7.4): 2.6515846
• Log P: 2.6515849
• 摩尔折射率: 106.0268 cm^3
• 极化性: 35.75386 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4