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

• ChemBase编号: 402116
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2cscc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1cscc1
• InChI: InChI=1S/C24H26N4OS/c29-24(25-14-17-11-13-30-16-17)19-8-5-12-28(15-19)23-20-9-4-10-21(20)26-22(27-23)18-6-2-1-3-7-18/h1-3,6-7,11,13,16,19H,4-5,8-10,12,14-15H2,(H,25,29)
• InChIKey: WQOAYUPJEGABNX-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}-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2793455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.824733
• LogD (pH = 7.4): 5.208871
• Log P: 5.216869
• 摩尔折射率: 131.9981 cm^3
• 极化性: 46.197277 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5