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

• ChemBase编号: 585995
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H21FN2OS/c1-13-20-17(12-23-13)18(22)21-10-2-3-15(11-21)5-4-14-6-8-16(19)9-7-14/h6-9,12,15H,2-5,10-11H2,1H3
• InChIKey: KYHQDOACAOJKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8199253
• LogD (pH = 7.4): 3.8199282
• Log P: 3.8199282
• 摩尔折射率: 90.3339 cm^3
• 极化性: 34.073025 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: 2.84
• LOG S: -4.05
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4