4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 709320
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C22H27N3O2/c1-27-19-8-6-18(7-9-19)22(11-2-3-12-22)21(26)25-14-4-5-17(15-25)20-10-13-23-16-24-20/h6-10,13,16-17H,2-5,11-12,14-15H2,1H3
• InChIKey: GTSLNNVTXGPXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidine
• 别名: 4-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}piperidin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2515867
• LogD (pH = 7.4): 3.2516134
• Log P: 3.2516139
• 摩尔折射率: 104.8177 cm^3
• 极化性: 40.652927 Å^3
• 极化表面积: 55.32 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: 2.76
• LOG S: -4.22
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4