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

• ChemBase编号: 557580
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O/c1-30(19-20-9-4-2-5-10-20)27(32)22-15-17-31(18-16-22)26-23-13-8-14-24(23)28-25(29-26)21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-19H2,1H3
• InChIKey: PRAOQWNQVCPWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1726713
• LogD (pH = 7.4): 5.560894
• Log P: 5.569015
• 摩尔折射率: 139.943 cm^3
• 极化性: 49.417267 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5