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

• ChemBase编号: 380035
• 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)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H28ClFN4O/c1-15-18(21(22)26(2)25-15)14-27-11-5-6-16(13-27)9-10-20(28)24-12-17-7-3-4-8-19(17)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,24,28)
• InChIKey: GYFHNYOPLYJYQB-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)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.121849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65288484
• LogD (pH = 7.4): 2.3659866
• Log P: 2.861071
• 摩尔折射率: 121.9304 cm^3
• 极化性: 42.252678 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.35
• LOG S: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7