N-[2-(4-fluorophenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 579439
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H31FN4O3/c1-30(26(33)19-35-2)25(16-20-8-10-23(28)11-9-20)21-12-14-31(15-13-21)27(34)22-17-29-32(18-22)24-6-4-3-5-7-24/h3-11,17-18,21,25H,12-16,19H2,1-2H3
• InChIKey: XLKPVZCJNFLAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1128345
• LogD (pH = 7.4): 3.1128397
• Log P: 3.1128397
• 摩尔折射率: 133.5394 cm^3
• 极化性: 50.925903 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7