2-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 624593
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: N1(C(c2cscc2)C(=O)O)CCC(CC1)Oc1cnccc1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H18N2O3S/c19-16(20)15(12-5-9-22-11-12)18-7-3-13(4-8-18)21-14-2-1-6-17-10-14/h1-2,5-6,9-11,13,15H,3-4,7-8H2,(H,19,20)
• InChIKey: VWXRLFQHRMMJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: [4-(pyridin-3-yloxy)piperidin-1-yl](thiophen-3-yl)acetic acid
• 别名: [4-(pyridin-3-yloxy)piperidin-1-yl](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4674721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9473018
• LogD (pH = 7.4): -0.9211654
• Log P: -0.9124361
• 摩尔折射率: 83.3637 cm^3
• 极化性: 32.577976 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5