2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 576766
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C(=O)(CC1c2c(CC1)cccc2)NC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O/c24-20-9-5-17(6-10-20)16-26-13-11-21(12-14-26)25-23(27)15-19-8-7-18-3-1-2-4-22(18)19/h1-6,9-10,19,21H,7-8,11-16H2,(H,25,27)
• InChIKey: PUDQDZRVPQNUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(4-fluorobenzyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.478634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3614035
• LogD (pH = 7.4): 3.1061015
• Log P: 3.702992
• 摩尔折射率: 106.7532 cm^3
• 极化性: 41.02511 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.05
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5