2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide

• ChemBase编号: 377636
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22ClFN2O/c22-20-12-16(23)7-8-19(20)21(26)24-17-6-3-9-25(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H,24,26)
• InChIKey: XZUCHPAUQCAKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide
• IUPAC传统名: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide
• 别名: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.548723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5154884
• LogD (pH = 7.4): 3.266639
• Log P: 4.391308
• 摩尔折射率: 102.632 cm^3
• 极化性: 38.94746 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3