2-(pyridin-3-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 514921
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-21(20(24-11-1-2-12-24)17-5-3-9-22-15-17)25-13-7-18(8-14-25)27-19-6-4-10-23-16-19/h3-6,9-10,15-16,18,20H,1-2,7-8,11-14H2
• InChIKey: IACJODRKQSNTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]-1-(1-pyrrolidinyl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1921194
• LogD (pH = 7.4): 0.51264507
• Log P: 0.8676555
• 摩尔折射率: 103.2576 cm^3
• 极化性: 40.33231 Å^3
• 极化表面积: 58.56 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: 1.62
• LOG S: -1.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5