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

• ChemBase编号: 401277
• 分子式: C21H28ClFN4O
• 平均质量: 406.9246232
• 单一同位素质量: 406.19356744
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H28ClFN4O/c1-14-11-17(23)7-8-19(14)24-20(28)9-6-16-5-4-10-27(12-16)13-18-15(2)25-26(3)21(18)22/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,24,28)
• InChIKey: DVSJXLZGWDZPPC-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-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4594016
• LogD (pH = 7.4): 3.1725035
• Log P: 3.667588
• 摩尔折射率: 123.9174 cm^3
• 极化性: 42.16991 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: 3.67
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6