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

• ChemBase编号: 562633
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC2CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H28N4O/c28-23(24-14-16-11-12-16)18-8-5-13-27(15-18)22-19-9-4-10-20(19)25-21(26-22)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,24,28)
• InChIKey: LIUIGJJFRDVZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.594989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.114757
• LogD (pH = 7.4): 4.498987
• Log P: 4.5069866
• 摩尔折射率: 122.2217 cm^3
• 极化性: 42.758152 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5