1-(4-methylpiperidin-1-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenoxy]ethan-1-one

• ChemBase编号: 758822
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)COc2ccc(CN3CCSCC3)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C19H28N2O2S/c1-16-6-8-21(9-7-16)19(22)15-23-18-4-2-17(3-5-18)14-20-10-12-24-13-11-20/h2-5,16H,6-15H2,1H3
• InChIKey: MPUFJCFKXAPKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenoxy]ethan-1-one
• IUPAC传统名: 1-(4-methylpiperidin-1-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenoxy]ethanone
• 别名: 4-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.016934805
• LogD (pH = 7.4): 1.7645544
• Log P: 2.373908
• 摩尔折射率: 100.8148 cm^3
• 极化性: 39.280334 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5