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

• ChemBase编号: 358891
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H28N4O/c28-23(24-15-16-9-10-16)18-11-13-27(14-12-18)22-19-7-4-8-20(19)25-21(26-22)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2,(H,24,28)
• InChIKey: FSWAWHMAVBMQLB-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-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.577866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9649456
• LogD (pH = 7.4): 4.3529286
• Log P: 4.361047
• 摩尔折射率: 122.3757 cm^3
• 极化性: 42.758163 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: 3.47
• LOG S: -6.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5