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

• ChemBase编号: 687418
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1cccc(c1)C(N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c22-16-5-1-4-15(11-16)18(19(23)24)21-9-6-17(7-10-21)25-13-14-3-2-8-20-12-14/h1-5,8,11-12,17-18,22H,6-7,9-10,13H2,(H,23,24)
• InChIKey: YGMLQFPVEYUNQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0760518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0136261
• LogD (pH = 7.4): -0.9777001
• Log P: -0.9682555
• 摩尔折射率: 93.3427 cm^3
• 极化性: 36.360035 Å^3
• 极化表面积: 82.89 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: 1.61
• LOG S: -3.26
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6