2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine

• ChemBase编号: 500516
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nccnc1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(25-12-2-1-3-13-25)17-4-6-18(7-5-17)27-19-8-14-24(15-9-19)20-16-22-10-11-23-20/h4-7,10-11,16,19H,1-3,8-9,12-15H2
• InChIKey: NZWDNZDUTRQWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.040859
• LogD (pH = 7.4): 2.0409708
• Log P: 2.0409722
• 摩尔折射率: 105.4843 cm^3
• 极化性: 39.736893 Å^3
• 极化表面积: 58.56 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: 2.37
• LOG S: -3.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4