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

• ChemBase编号: 860479
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-21(17-4-5-20(23-15-17)24-9-2-13-27-14-12-24)25-10-6-18(7-11-25)28-19-3-1-8-22-16-19/h1,3-5,8,15-16,18H,2,6-7,9-14H2
• InChIKey: KHWBSILVEMVUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.88059425
• LogD (pH = 7.4): 1.0299561
• Log P: 1.0320653
• 摩尔折射率: 107.2822 cm^3
• 极化性: 40.442528 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.62
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4