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

• ChemBase编号: 689086
• 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)N(C2CCOC2)C)CC1
• Canonical SMILES: O=C(N(C1COCC1)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-27(19-12-15-30-16-19)24(29)18-10-13-28(14-11-18)23-20-8-5-9-21(20)25-22(26-23)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: YZSMALATOQTEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2883825
• LogD (pH = 7.4): 3.6762323
• Log P: 3.6843486
• 摩尔折射率: 128.9405 cm^3
• 极化性: 45.286526 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4