N-[(4-fluorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 357339
• 分子式: C23H27FN2O2S
• 平均质量: 414.5360832
• 单一同位素质量: 414.17772733
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O2S/c1-29-21-9-5-19(6-10-21)23(28)26-14-12-17(13-15-26)4-11-22(27)25-16-18-2-7-20(24)8-3-18/h2-3,5-10,17H,4,11-16H2,1H3,(H,25,27)
• InChIKey: KMNNPFZQEKCFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[4-(methylthio)benzoyl]-4-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.24

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.720924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8896444
• LogD (pH = 7.4): 3.8896446
• Log P: 3.8896446
• 摩尔折射率: 116.7946 cm^3
• 极化性: 44.344994 Å^3
• 极化表面积: 49.41 Å^2