3-(4-methoxyphenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 628703
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-5-7-17(8-6-16)27-14-15-4-2-10-23(13-15)20(25)18-12-22-24-11-3-9-21-19(18)24/h3,5-9,11-12,15H,2,4,10,13-14H2,1H3
• InChIKey: KDFFTFHIHOYDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-methoxyphenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)pyrazolo[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): 1.947659
• LogD (pH = 7.4): 1.9476625
• Log P: 1.9476625
• 摩尔折射率: 111.812 cm^3
• 极化性: 38.35578 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5