2-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 608099
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H22N4O2/c1-24-18(16-6-3-2-4-7-16)8-9-19(24)20(26)25-14-10-17(11-15-25)27-21-22-12-5-13-23-21/h2-9,12-13,17H,10-11,14-15H2,1H3
• InChIKey: VMFYDGCDKXKBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-({1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4695024
• LogD (pH = 7.4): 2.4695127
• Log P: 2.469513
• 摩尔折射率: 104.071 cm^3
• 极化性: 40.54278 Å^3
• 极化表面积: 60.25 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: 1.46
• LOG S: -3.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4