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

• ChemBase编号: 476653
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCCc1cccnc1
• InChI: InChI=1S/C27H31N5O/c33-27(29-16-6-8-20-7-5-15-28-19-20)22-13-17-32(18-14-22)26-23-11-4-12-24(23)30-25(31-26)21-9-2-1-3-10-21/h1-3,5,7,9-10,15,19,22H,4,6,8,11-14,16-18H2,(H,29,33)
• InChIKey: HSUUVZUAPSLTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.434123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3050795
• LogD (pH = 7.4): 4.7847433
• Log P: 4.7942
• 摩尔折射率: 142.2454 cm^3
• 极化性: 50.34671 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -7.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7