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

• ChemBase编号: 344921
• 分子式: C26H30F2N4O
• 平均质量: 452.5394064
• 单一同位素质量: 452.23876804
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(c(cc3)F)F)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc(c(c1)F)F)Cc1ccccc1)C
• InChI: InChI=1S/C26H30F2N4O/c1-30-13-12-24(29-30)26(33)31(2)25(17-19-6-4-3-5-7-19)21-10-14-32(15-11-21)18-20-8-9-22(27)23(28)16-20/h3-9,12-13,16,21,25H,10-11,14-15,17-18H2,1-2H3
• InChIKey: FWRKLOFZPMYLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3,4-difluorobenzyl)-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): 2.5756924
• LogD (pH = 7.4): 4.2474484
• Log P: 4.6551337
• 摩尔折射率: 137.8135 cm^3
• 极化性: 47.612885 Å^3
• 极化表面积: 41.37 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: 3.79
• LOG S: -5.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7