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

• ChemBase编号: 322471
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3c(F)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)Cc1ccccc1F)Cc1ccccc1)C
• InChI: InChI=1S/C27H31FN4O2/c1-30-15-14-24(29-30)27(34)31(2)25(18-20-8-4-3-5-9-20)21-12-16-32(17-13-21)26(33)19-22-10-6-7-11-23(22)28/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3
• InChIKey: ZUUKIPPTQKOWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(2-fluorophenyl)acetyl]-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): 3.8491917
• LogD (pH = 7.4): 3.8491929
• Log P: 3.849193
• 摩尔折射率: 141.9776 cm^3
• 极化性: 49.479706 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: 4.27
• LOG S: -5.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7