5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-2-(1H-pyrrol-2-yl)pyridine

• ChemBase编号: 608161
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2[nH]ccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc[nH]1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-20(15-5-6-19(23-13-15)18-4-2-10-22-18)24-11-7-16(8-12-24)26-17-3-1-9-21-14-17/h1-6,9-10,13-14,16,22H,7-8,11-12H2
• InChIKey: FPBODLHGDUSGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.452113
• LogD (pH = 7.4): 1.5201089
• Log P: 1.5210655
• 摩尔折射率: 98.0007 cm^3
• 极化性: 38.768726 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4