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

• ChemBase编号: 624552
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-20(16-3-4-19(23-14-16)24-12-8-21-9-13-24)25-10-5-17(6-11-25)27-18-2-1-7-22-15-18/h1-4,7,14-15,17,21H,5-6,8-13H2
• InChIKey: FLTZKWPCAOQISN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.368043
• LogD (pH = 7.4): -0.72460574
• Log P: 0.6546776
• 摩尔折射率: 104.0977 cm^3
• 极化性: 39.424965 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1