4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine

• ChemBase编号: 617475
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-27-15-23-26-20(27)14-16-10-12-28(13-11-16)22-18-8-5-9-19(18)24-21(25-22)17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3
• InChIKey: CHHDPUXFNMNFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2953067
• LogD (pH = 7.4): 3.6834633
• Log P: 3.6915863
• 摩尔折射率: 124.2126 cm^3
• 极化性: 42.12219 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: 3.23
• LOG S: -4.69
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4