1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 469120
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23NO3S/c1-15(22)20(16-6-4-3-5-7-16)10-12-21(13-11-20)19(23)18-9-8-17(25-18)14-24-2/h3-9H,10-14H2,1-2H3
• InChIKey: QLVMMTVWXRIOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2848902
• LogD (pH = 7.4): 3.2848902
• Log P: 3.2848902
• 摩尔折射率: 99.6999 cm^3
• 极化性: 38.036686 Å^3
• 极化表面积: 46.61 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: 2.41
• LOG S: -3.87
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5