2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid

• ChemBase编号: 414566
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1C(=O)O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H21N3O4/c27-22(26-12-9-17(10-13-26)30-18-4-3-11-24-15-18)16-7-8-21(25-14-16)19-5-1-2-6-20(19)23(28)29/h1-8,11,14-15,17H,9-10,12-13H2,(H,28,29)
• InChIKey: MUTAKVSMAKNYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• IUPAC传统名: 2-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• 别名: 2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4387991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4032059
• LogD (pH = 7.4): -1.0867357
• Log P: 1.1093588
• 摩尔折射率: 110.6206 cm^3
• 极化性: 43.393642 Å^3
• 极化表面积: 92.62 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: 1
• Log P: 1.21
• LOG S: -3.17
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5