2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 667962
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(N2CCC(N3CCSCC3)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N2O3S/c22-19(23)17(16-3-1-2-14-6-11-24-18(14)16)21-7-4-15(5-8-21)20-9-12-25-13-10-20/h1-3,15,17H,4-13H2,(H,22,23)
• InChIKey: KDVGLFFYPOJSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4897636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3220391
• LogD (pH = 7.4): -0.99084526
• Log P: -0.90311885
• 摩尔折射率: 101.0146 cm^3
• 极化性: 39.303295 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4