4-(2-methoxyphenoxy)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine

• ChemBase编号: 323976
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H22N4O3/c1-14-16(13-21-19-7-10-22-24(14)19)20(25)23-11-8-15(9-12-23)27-18-6-4-3-5-17(18)26-2/h3-7,10,13,15H,8-9,11-12H2,1-2H3
• InChIKey: RYZZIFUODSLTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• 别名: 6-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.645028
• LogD (pH = 7.4): 1.6450658
• Log P: 1.6450663
• 摩尔折射率: 112.2425 cm^3
• 极化性: 38.275867 Å^3
• 极化表面积: 68.96 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: 1.69
• LOG S: -3.31
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4