2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 742341
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(C(N2CCC(N3CCSCC3)CC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N2O4S/c22-19(23)18(14-1-2-16-17(13-14)25-10-9-24-16)21-5-3-15(4-6-21)20-7-11-26-12-8-20/h1-2,13,15,18H,3-12H2,(H,22,23)
• InChIKey: PVKZYFBJPLUVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2848227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5828931
• LogD (pH = 7.4): -1.3334414
• Log P: -1.2667795
• 摩尔折射率: 102.1992 cm^3
• 极化性: 40.07202 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.91
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4