4-methyl-5-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 420608
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(Oc2c(C(=O)N3CCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cncnc1C)N1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-16-19(14-23-15-24-16)22(28)26-12-8-17(9-13-26)29-20-7-3-2-6-18(20)21(27)25-10-4-5-11-25/h2-3,6-7,14-15,17H,4-5,8-13H2,1H3
• InChIKey: QBJQOCDABOOHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8350768
• LogD (pH = 7.4): 0.83509886
• Log P: 0.83509916
• 摩尔折射率: 110.5826 cm^3
• 极化性: 41.38283 Å^3
• 极化表面积: 75.63 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: 0.09
• LOG S: -3.46
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4