2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 569393
• 分子式: C19H28FN3OS
• 平均质量: 365.5085232
• 单一同位素质量: 365.19371175
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)N1CCSCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H28FN3OS/c1-21(2)18(15-4-3-5-16(20)14-15)19(24)23-8-6-17(7-9-23)22-10-12-25-13-11-22/h3-5,14,17-18H,6-13H2,1-2H3
• InChIKey: OZEPEGHQZCRLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6502793
• LogD (pH = 7.4): 0.41068116
• Log P: 1.7756585
• 摩尔折射率: 103.0738 cm^3
• 极化性: 39.781967 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4