3-(4-methylphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 501744
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-7-18(8-6-15)27-14-17-4-3-9-24(13-17)21(26)19-11-23-25-12-16(2)10-22-20(19)25/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3
• InChIKey: CYHAFEWVCIAUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 6-methyl-3-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1321733
• LogD (pH = 7.4): 3.1321764
• Log P: 3.1321764
• 摩尔折射率: 115.4312 cm^3
• 极化性: 39.350887 Å^3
• 极化表面积: 59.73 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: 1.22
• LOG S: -2.9
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4