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

• ChemBase编号: 653509
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)N1CCOCCC1
• InChI: InChI=1S/C24H30N4O2/c29-24(27-13-6-15-30-16-14-27)19-9-5-12-28(17-19)23-20-10-4-11-21(20)25-22(26-23)18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2
• InChIKey: LIRRRFJCKVVAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-oxazepane
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-oxazepane
• 别名: 4-[3-(1,4-oxazepan-4-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: 0
• LogD (pH = 5.5): 3.377492
• LogD (pH = 7.4): 3.7615807
• Log P: 3.7695777
• 摩尔折射率: 129.1163 cm^3
• 极化性: 45.28651 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.1
• LOG S: -4.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3