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

• ChemBase编号: 341323
• 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)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C27H30N4O/c32-27(28-17-14-20-8-3-1-4-9-20)22-15-18-31(19-16-22)26-23-12-7-13-24(23)29-25(30-26)21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2,(H,28,32)
• InChIKey: MKPTVBWRVPEJSU-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-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.643315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2115393
• LogD (pH = 7.4): 5.599609
• Log P: 5.607728
• 摩尔折射率: 139.8013 cm^3
• 极化性: 49.419384 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6