1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 395733
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C18H21NO3S/c1-13-12-15(22-2)16(23-13)17(20)19-10-8-18(21,9-11-19)14-6-4-3-5-7-14/h3-7,12,21H,8-11H2,1-2H3
• InChIKey: DUSZVIGSWNLMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6386106
• LogD (pH = 7.4): 2.6386104
• Log P: 2.6386106
• 摩尔折射率: 91.5657 cm^3
• 极化性: 34.80421 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3