2-(3-methoxyphenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 345954
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c1-28-20-5-2-4-17(14-20)22-8-7-18(15-25-22)23(27)26-12-9-19(10-13-26)29-21-6-3-11-24-16-21/h2-8,11,14-16,19H,9-10,12-13H2,1H3
• InChIKey: ZGUAANARKTYAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2941844
• LogD (pH = 7.4): 2.3625476
• Log P: 2.363509
• 摩尔折射率: 109.8276 cm^3
• 极化性: 43.58678 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5