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

• ChemBase编号: 476372
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C19H23NO3S/c1-22-16-6-2-7-17(11-16)23-14-15-5-3-9-20(13-15)19(21)12-18-8-4-10-24-18/h2,4,6-8,10-11,15H,3,5,9,12-14H2,1H3
• InChIKey: MWSCUGDEDCYFIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1609824
• LogD (pH = 7.4): 3.1609824
• Log P: 3.1609824
• 摩尔折射率: 95.0377 cm^3
• 极化性: 36.983807 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6