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

• ChemBase编号: 594433
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CCO)C)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(14-15-27)22(28)17-10-12-26(13-11-17)21-18-8-5-9-19(18)23-20(24-21)16-6-3-2-4-7-16/h2-4,6-7,17,27H,5,8-15H2,1H3
• InChIKey: UNJPBTKHNJWGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7549036
• LogD (pH = 7.4): 3.1431084
• Log P: 3.1512291
• 摩尔折射率: 121.6227 cm^3
• 极化性: 42.258823 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5