3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 343829
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-25-18-10-20-16(9-17(18)22)12-21-7-3-6-15(11-21)13-4-2-5-14(8-13)19(23)24/h2,4-5,8-10,15H,3,6-7,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: RRHWXSMGHMGKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7853167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32123518
• LogD (pH = 7.4): -0.6349109
• Log P: -0.33087385
• 摩尔折射率: 94.3305 cm^3
• 极化性: 36.24619 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5