N-[2-(2,4-difluorophenyl)-1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 324354
• 分子式: C25H34F2N4O2
• 平均质量: 460.5598664
• 单一同位素质量: 460.26498279
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H34F2N4O2/c1-5-24(32)29(4)23(15-20-6-7-21(26)16-22(20)27)19-8-11-30(12-9-19)25(33)10-13-31-18(3)14-17(2)28-31/h6-7,14,16,19,23H,5,8-13,15H2,1-4H3
• InChIKey: GSQXCBCOXZIMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8575542
• LogD (pH = 7.4): 2.860547
• Log P: 2.8605852
• 摩尔折射率: 135.74 cm^3
• 极化性: 47.092644 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7