(4-benzyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 740986
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1scc2c1OCCO2)Cc1ccccc1
• InChI: InChI=1S/C20H23NO4S/c22-14-20(12-15-4-2-1-3-5-15)6-8-21(9-7-20)19(23)18-17-16(13-26-18)24-10-11-25-17/h1-5,13,22H,6-12,14H2
• InChIKey: SGVQKIUCCSJVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-benzyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (4-benzyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)methanol
• 别名: [4-benzyl-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• 极化性: 38.458385 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.432286
• LogD (pH = 7.4): 2.432286
• Log P: 2.432286
• 摩尔折射率: 100.4135 cm^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.82