1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 773575
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H23FN2OS/c1-13-18(24-14(2)21-13)19(23)22-11-3-4-16(12-22)6-5-15-7-9-17(20)10-8-15/h7-10,16H,3-6,11-12H2,1-2H3
• InChIKey: PCDZMJMECTZOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.697798
• LogD (pH = 7.4): 3.6978865
• Log P: 3.6978874
• 摩尔折射率: 95.0815 cm^3
• 极化性: 35.83032 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4