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

• ChemBase编号: 506116
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CCOC)C)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-26(15-16-29-2)23(28)18-11-13-27(14-12-18)22-19-9-6-10-20(19)24-21(25-22)17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: OFJRNNPJYYXOMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3282232
• LogD (pH = 7.4): 3.7159932
• Log P: 3.7241085
• 摩尔折射率: 126.3739 cm^3
• 极化性: 44.17392 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5