1-{furo[3,2-c]pyridin-4-yl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 619605
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c2c(occ2)ccn1)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc2c1cco2)Oc1cccnc1C
• InChI: InChI=1S/C19H19N3O4/c1-13-15(3-2-8-20-13)26-19(18(23)24)6-10-22(11-7-19)17-14-5-12-25-16(14)4-9-21-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: RWVRVJZFKMKPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{furo[3,2-c]pyridin-4-yl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-{furo[3,2-c]pyridin-4-yl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-furo[3,2-c]pyridin-4-yl-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8647478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10873285
• LogD (pH = 7.4): -1.0461336
• Log P: -0.010284547
• 摩尔折射率: 94.0275 cm^3
• 极化性: 36.93401 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.27
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4