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

• ChemBase编号: 432209
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)c(ncs1)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H21FN2OS/c1-13-17(23-12-20-13)18(22)21-9-3-5-15(11-21)8-7-14-4-2-6-16(19)10-14/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3
• InChIKey: NJCZPNRLXVPEFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5748088
• LogD (pH = 7.4): 3.5748227
• Log P: 3.574823
• 摩尔折射率: 90.6408 cm^3
• 极化性: 34.07566 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: 3.64
• LOG S: -4.82
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4