N-[(4-fluorophenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide

• ChemBase编号: 620533
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27FN2O3S/c23-21-9-6-19(7-10-21)16-24-22(26)11-8-18-12-14-25(15-13-18)29(27,28)17-20-4-2-1-3-5-20/h1-7,9-10,18H,8,11-17H2,(H,24,26)
• InChIKey: CLGUHOGTOJLMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• 别名: 3-[1-(benzylsulfonyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.621806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7789543
• LogD (pH = 7.4): 2.7789543
• Log P: 2.7789543
• 摩尔折射率: 111.7026 cm^3
• 极化性: 43.79332 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.43
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7