2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 751453
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(ncc(C(N2CCSCC2)C(=O)O)cc1)N1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N1CCCCC1)N1CCSCC1
• InChI: InChI=1S/C16H23N3O2S/c20-16(21)15(19-8-10-22-11-9-19)13-4-5-14(17-12-13)18-6-2-1-3-7-18/h4-5,12,15H,1-3,6-11H2,(H,20,21)
• InChIKey: BMIVZPAZKORGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(piperidin-1-yl)pyridin-3-yl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: [6-(piperidin-1-yl)pyridin-3-yl](thiomorpholin-4-yl)acetic acid
• 别名: (6-piperidin-1-ylpyridin-3-yl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.178547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47453952
• LogD (pH = 7.4): -0.46719384
• Log P: -0.43659887
• 摩尔折射率: 90.5179 cm^3
• 极化性: 34.469032 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4