1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 567107
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: c1(C(=O)C2CN(Cc3c(cc(cc3)OC)F)CCC2)c(ccs1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H22FNO2S/c1-13-7-9-24-19(13)18(22)15-4-3-8-21(12-15)11-14-5-6-16(23-2)10-17(14)20/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3
• InChIKey: UEROROQIZAVJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: [1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8688438
• LogD (pH = 7.4): 4.183021
• Log P: 4.309233
• 摩尔折射率: 95.2564 cm^3
• 极化性: 36.269943 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.23
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4