4-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 654107
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC1(CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-14-11-23-16-26)9-12-27(13-10-22)21-18-7-4-8-19(18)24-20(25-21)17-5-2-1-3-6-17/h1-3,5-6,11,14,16,28H,4,7-10,12-13,15H2
• InChIKey: QYVBKWQUHHPAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.99
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.4

JChem

• 摩尔折射率: 120.8873 cm^3
• 极化性: 41.855293 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.251738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0570776
• LogD (pH = 7.4): 3.0160382
• Log P: 3.0969443