3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 548321
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H26ClFN4O/c1-14-16(20(21)25(2)24-14)13-26-11-5-6-15(12-26)9-10-19(27)23-18-8-4-3-7-17(18)22/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,23,27)
• InChIKey: GTGJBHBGLZOKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9459806
• LogD (pH = 7.4): 2.6590717
• Log P: 3.1541665
• 摩尔折射率: 118.8762 cm^3
• 极化性: 40.41027 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6