5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 708968
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C22H22N4O2/c1-16-2-4-19(5-3-16)28-20-8-12-26(13-9-20)22(27)18-14-24-21(25-15-18)17-6-10-23-11-7-17/h2-7,10-11,14-15,20H,8-9,12-13H2,1H3
• InChIKey: XQYCFCQWIFPTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5429428
• LogD (pH = 7.4): 2.544863
• Log P: 2.5448875
• 摩尔折射率: 117.8737 cm^3
• 极化性: 41.270332 Å^3
• 极化表面积: 68.21 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: 1.92
• LOG S: -3.57
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4