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

• ChemBase编号: 827875
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCNCC2)CC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c30-24(29-14-5-12-25-13-17-29)19-10-15-28(16-11-19)23-20-8-4-9-21(20)26-22(27-23)18-6-2-1-3-7-18/h1-3,6-7,19,25H,4-5,8-17H2
• InChIKey: DMWUDJMTRDNSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-1,4-diazepane
• 别名: 4-[4-(1,4-diazepan-1-ylcarbonyl)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: 1
• LogD (pH = 5.5): 0.010033358
• LogD (pH = 7.4): 2.0799594
• Log P: 3.3356156
• 摩尔折射率: 130.9512 cm^3
• 极化性: 46.127205 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3