1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 750669
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: N1(C(=O)Cc2cscc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H21NO3S/c1-21-16-4-2-3-5-17(16)22-15-6-9-19(10-7-15)18(20)12-14-8-11-23-13-14/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3
• InChIKey: MRJPNEZKNCRSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 4-(2-methoxyphenoxy)-1-(3-thienylacetyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5263855
• LogD (pH = 7.4): 2.5263855
• Log P: 2.5263855
• 摩尔折射率: 90.5344 cm^3
• 极化性: 35.144638 Å^3
• 极化表面积: 38.77 Å^2