2-(2-methoxyphenoxy)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 816464
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)C1CCSCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H30N2O3S/c1-24-18-6-2-3-7-19(18)25-15-20(23)21-13-16-5-4-10-22(14-16)17-8-11-26-12-9-17/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,21,23)
• InChIKey: LGPGZKCIWBWOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.224382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5032389
• LogD (pH = 7.4): -0.43540266
• Log P: 1.9342439
• 摩尔折射率: 106.4113 cm^3
• 极化性: 41.80307 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6