2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 599964
• 分子式: C19H28FN3OS
• 平均质量: 365.5085232
• 单一同位素质量: 365.19371175
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C1CCSCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H28FN3OS/c1-21(2)18(15-4-3-5-16(20)14-15)19(24)23-10-8-22(9-11-23)17-6-12-25-13-7-17/h3-5,14,17-18H,6-13H2,1-2H3
• InChIKey: WBAATMMRVCSBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(thian-4-yl)piperazin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3514507
• LogD (pH = 7.4): 1.4646356
• Log P: 2.0874734
• 摩尔折射率: 102.7658 cm^3
• 极化性: 39.781166 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: 2.8
• LOG S: -4.26
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4