N-(2,3-dihydro-1H-inden-2-yl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 562395
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)CCC(C(=O)NC2Cc3c(C2)cccc3)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23FN2O2/c23-20-8-4-3-7-17(20)13-25-14-18(9-10-21(25)26)22(27)24-19-11-15-5-1-2-6-16(15)12-19/h1-8,18-19H,9-14H2,(H,24,27)
• InChIKey: HIQSGMGGWVTJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.906472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8639858
• LogD (pH = 7.4): 2.8639858
• Log P: 2.8639858
• 摩尔折射率: 101.7368 cm^3
• 极化性: 38.947475 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4