3-(3-methoxyphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 652800
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C21H24N4O3/c1-15-10-22-20-19(11-23-25(20)12-15)21(26)24-8-4-5-16(13-24)14-28-18-7-3-6-17(9-18)27-2/h3,6-7,9-12,16H,4-5,8,13-14H2,1-2H3
• InChIKey: XOINHLZOHOOREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-6-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): 2.4610806
• LogD (pH = 7.4): 2.461084
• Log P: 2.461084
• 摩尔折射率: 116.8532 cm^3
• 极化性: 40.11731 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: 0.55
• LOG S: -2.44
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5