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

• ChemBase编号: 442936
• 分子式: C21H27ClF2N4O
• 平均质量: 424.9150864
• 单一同位素质量: 424.18414562
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H27ClF2N4O/c1-14-17(21(22)27(2)26-14)13-28-9-3-4-15(12-28)6-8-20(29)25-11-16-5-7-18(23)19(24)10-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,25,29)
• InChIKey: NNTAIFPQXMBXNX-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-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.521068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79558676
• LogD (pH = 7.4): 2.5086882
• Log P: 3.0037732
• 摩尔折射率: 122.1468 cm^3
• 极化性: 41.972343 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: 3.42
• LOG S: -5.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7