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

• ChemBase编号: 819238
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2nocc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C23H25N5O2/c29-23(24-14-18-11-13-30-27-18)17-8-5-12-28(15-17)22-19-9-4-10-20(19)25-21(26-22)16-6-2-1-3-7-16/h1-3,6-7,11,13,17H,4-5,8-10,12,14-15H2,(H,24,29)
• InChIKey: KZCOQRJNKWZKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7084193
• LogD (pH = 7.4): 4.093673
• Log P: 4.1016855
• 摩尔折射率: 125.8121 cm^3
• 极化性: 43.532784 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.75
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5