2-(2-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 552461
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C(=O)(N1CCCCC1)COc1c(CN(C2CCSCC2)C)cccc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N2O2S/c1-21(18-9-13-25-14-10-18)15-17-7-3-4-8-19(17)24-16-20(23)22-11-5-2-6-12-22/h3-4,7-8,18H,2,5-6,9-16H2,1H3
• InChIKey: HLRJUBZUPAYIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5640934
• LogD (pH = 7.4): 1.0767211
• Log P: 2.5783906
• 摩尔折射率: 105.3592 cm^3
• 极化性: 41.122604 Å^3
• 极化表面积: 32.78 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: 2.93
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6