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

• ChemBase编号: 339241
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c29-24(27-14-5-2-6-15-27)19-11-8-16-28(17-19)23-20-12-7-13-21(20)25-22(26-23)18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2
• InChIKey: AGRRSVHNZPSEHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3923016
• LogD (pH = 7.4): 4.7764287
• Log P: 4.7844267
• 摩尔折射率: 127.3184 cm^3
• 极化性: 44.601986 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3