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

• ChemBase编号: 527530
• 分子式: C25H32FN3OS
• 平均质量: 441.6044832
• 单一同位素质量: 441.22501188
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCSCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3OS/c26-22-3-1-2-20(18-22)8-11-27-25(30)19-21-4-6-23(7-5-21)28-12-9-24(10-13-28)29-14-16-31-17-15-29/h1-7,18,24H,8-17,19H2,(H,27,30)
• InChIKey: SLIMAIITQPPAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52578056
• LogD (pH = 7.4): 2.1669276
• Log P: 3.6795726
• 摩尔折射率: 128.9083 cm^3
• 极化性: 48.98786 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.32
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7