N-{1-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 403948
• 分子式: C26H28F2N4O2
• 平均质量: 466.5229264
• 单一同位素质量: 466.2180326
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(c(cc3)F)F)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)Cc1ccccc1)C
• InChI: InChI=1S/C26H28F2N4O2/c1-30-13-12-23(29-30)26(34)31(2)24(16-18-6-4-3-5-7-18)19-10-14-32(15-11-19)25(33)20-8-9-21(27)22(28)17-20/h3-9,12-13,17,19,24H,10-11,14-16H2,1-2H3
• InChIKey: LYNIXSXZROKTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3,4-difluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0117283
• LogD (pH = 7.4): 4.0117297
• Log P: 4.0117297
• 摩尔折射率: 138.1426 cm^3
• 极化性: 47.12899 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6