N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(phenylsulfanyl)acetamide

• ChemBase编号: 502327
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CSc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C23H29FN2OS/c1-25(23(27)18-28-22-7-3-2-4-8-22)16-20-6-5-14-26(17-20)15-13-19-9-11-21(24)12-10-19/h2-4,7-12,20H,5-6,13-18H2,1H3
• InChIKey: FKNNOEYULUJQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(phenylsulfanyl)acetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.879602
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8831572
• LogD (pH = 7.4): 2.4677768
• Log P: 4.093322
• 摩尔折射率: 116.419 cm^3
• 极化性: 44.804504 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8