N-{1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 368158
• 分子式: C27H30F2N4O2
• 平均质量: 480.5495064
• 单一同位素质量: 480.23368266
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)Cn3nccc3)C)Cc3c(C)cccc3)CC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C27H30F2N4O2/c1-19-6-3-4-7-21(19)16-25(31(2)26(34)18-33-13-5-12-30-33)20-10-14-32(15-11-20)27(35)23-9-8-22(28)17-24(23)29/h3-9,12-13,17,20,25H,10-11,14-16,18H2,1-2H3
• InChIKey: QREMQPHXLXBPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(2,4-difluorobenzoyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9595885
• LogD (pH = 7.4): 3.9596996
• Log P: 3.959701
• 摩尔折射率: 142.3842 cm^3
• 极化性: 49.168644 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.6
• LOG S: -5.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7