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

• ChemBase编号: 715366
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cscc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cscc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H19N3O2S/c24-20(15-3-4-19(22-12-15)16-7-11-26-14-16)23-9-5-17(6-10-23)25-18-2-1-8-21-13-18/h1-4,7-8,11-14,17H,5-6,9-10H2
• InChIKey: PBHSZRODTWVBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2326865
• LogD (pH = 7.4): 2.3006659
• Log P: 2.3016222
• 摩尔折射率: 100.4702 cm^3
• 极化性: 39.721443 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4