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

• ChemBase编号: 687690
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C26H28N4O/c31-26(27-18-19-8-3-1-4-9-19)21-14-16-30(17-15-21)25-22-12-7-13-23(22)28-24(29-25)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2,(H,27,31)
• InChIKey: JTLCHGXZJIGMLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.937154
• LogD (pH = 7.4): 5.3253083
• Log P: 5.3334284
• 摩尔折射率: 135.0463 cm^3
• 极化性: 47.572113 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 4.53
• LOG S: -6.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5