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

• ChemBase编号: 625210
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCC(CC2)Oc2ccc(C(=O)N3CCCCC3)cc2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1ncccn1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-20(24-13-2-1-3-14-24)17-5-7-18(8-6-17)27-19-9-15-25(16-10-19)21-22-11-4-12-23-21/h4-8,11-12,19H,1-3,9-10,13-16H2
• InChIKey: NWVGVVUQMSESOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6348917
• LogD (pH = 7.4): 2.637107
• Log P: 2.637135
• 摩尔折射率: 106.0949 cm^3
• 极化性: 39.740147 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: 3.09
• LOG S: -4.51
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4