N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 454054
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: C1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c2c(C(=O)C1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C25H29FN2O2/c1-27(25(30)23-16-24(29)22-5-3-2-4-21(22)23)17-19-11-14-28(15-12-19)13-10-18-6-8-20(26)9-7-18/h2-9,19,23H,10-17H2,1H3
• InChIKey: GLQKNOKMSUCPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-oxo-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.357717
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66557664
• LogD (pH = 7.4): 2.4391384
• Log P: 3.3429532
• 摩尔折射率: 117.4343 cm^3
• 极化性: 44.76031 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6