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

• ChemBase编号: 632716
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C23H25N5O2/c29-23(24-15-18-11-14-30-27-18)17-9-12-28(13-10-17)22-19-7-4-8-20(19)25-21(26-22)16-5-2-1-3-6-16/h1-3,5-6,11,14,17H,4,7-10,12-13,15H2,(H,24,29)
• InChIKey: MYNFJSKZQDNVLD-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-4-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-isoxazolylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.571062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.558616
• LogD (pH = 7.4): 3.9476147
• Log P: 3.955746
• 摩尔折射率: 125.9661 cm^3
• 极化性: 43.532795 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: 2.5
• LOG S: -5.77
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5