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

• ChemBase编号: 612781
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1COCC1
• InChI: InChI=1S/C24H30N4O2/c29-24(25-15-17-11-14-30-16-17)19-9-12-28(13-10-19)23-20-7-4-8-21(20)26-22(27-23)18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,25,29)
• InChIKey: VDRNHSIRKUQULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.529431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1792345
• LogD (pH = 7.4): 3.567064
• Log P: 3.57518
• 摩尔折射率: 129.0274 cm^3
• 极化性: 45.286526 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5