N-(2-fluorophenyl)-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 658701
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H29FN4O/c1-29-17-21(25(28-29)20-9-3-2-4-10-20)18-30-15-7-8-19(16-30)13-14-24(31)27-23-12-6-5-11-22(23)26/h2-6,9-12,17,19H,7-8,13-16,18H2,1H3,(H,27,31)
• InChIKey: WKDXRHSTTJJGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5264044
• LogD (pH = 7.4): 3.1108255
• Log P: 4.736817
• 摩尔折射率: 134.243 cm^3
• 极化性: 47.662453 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: 3.87
• LOG S: -5.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7