3-chloro-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 355527
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(CC1)OCc1cnccc1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H18ClN3O3/c18-14-3-4-15(20-16(14)17(22)23)21-8-5-13(6-9-21)24-11-12-2-1-7-19-10-12/h1-4,7,10,13H,5-6,8-9,11H2,(H,22,23)
• InChIKey: GWOPAFKRJHFACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(3-pyridinylmethoxy)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2073103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9552177
• LogD (pH = 7.4): -0.49622756
• Log P: 1.0846837
• 摩尔折射率: 91.2634 cm^3
• 极化性: 34.556934 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.62
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5