{3-[(2-fluorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 685308
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: C(=O)(c1c(ccs1)C)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1sccc1C)Cc1ccccc1F
• InChI: InChI=1S/C19H22FNO2S/c1-14-7-10-24-17(14)18(23)21-9-4-8-19(12-21,13-22)11-15-5-2-3-6-16(15)20/h2-3,5-7,10,22H,4,8-9,11-13H2,1H3
• InChIKey: UMPYYAAFHUSBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7311842
• LogD (pH = 7.4): 3.7311842
• Log P: 3.7311842
• 摩尔折射率: 94.5597 cm^3
• 极化性: 35.645947 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.69
• LOG S: -4.25
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4