N-[2-(4-fluorophenyl)-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 611622
• 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)c(n2nccc2)cccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1ccccc1n1cccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H31FN4O3/c1-30(26(33)19-35-2)25(18-20-8-10-22(28)11-9-20)21-12-16-31(17-13-21)27(34)23-6-3-4-7-24(23)32-15-5-14-29-32/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3
• InChIKey: ONKOTMGQINWJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[2-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]-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): 3.1127834
• LogD (pH = 7.4): 3.112839
• Log P: 3.1128397
• 摩尔折射率: 133.5394 cm^3
• 极化性: 50.92574 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: 3.03
• LOG S: -4.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7