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

• ChemBase编号: 566581
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H22N4O3/c19-16-4-3-14(11-21-16)17(18(23)24)22-8-5-15(6-9-22)25-12-13-2-1-7-20-10-13/h1-4,7,10-11,15,17H,5-6,8-9,12H2,(H2,19,21)(H,23,24)
• InChIKey: WJULEZVGHDFALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.91592425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2974837
• LogD (pH = 7.4): -2.1206841
• Log P: -2.118023
• 摩尔折射率: 94.2188 cm^3
• 极化性: 36.004654 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -3.1
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6