1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 361793
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C19H23NO2S/c1-14-9-12-23-18(14)19(22)20-10-7-16(8-11-20)17(21)13-15-5-3-2-4-6-15/h2-6,9,12,16-17,21H,7-8,10-11,13H2,1H3
• InChIKey: GTXNZTXNEWJPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5491028
• LogD (pH = 7.4): 3.5491028
• Log P: 3.5491028
• 摩尔折射率: 94.441 cm^3
• 极化性: 35.88291 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: 2.94
• LOG S: -4.11
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4