4-(2-methoxyphenoxy)-1-(5-methylthiophene-3-carbonyl)piperidine

• ChemBase编号: 787053
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)cc(sc1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1csc(c1)C
• InChI: InChI=1S/C18H21NO3S/c1-13-11-14(12-23-13)18(20)19-9-7-15(8-10-19)22-17-6-4-3-5-16(17)21-2/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: CMYBKIHBYWLKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.192081
• LogD (pH = 7.4): 3.192081
• Log P: 3.192081
• 摩尔折射率: 91.5393 cm^3
• 极化性: 34.866566 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4