3-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]propanamide

• ChemBase编号: 817794
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c23-19(28)11-12-24-22(29)16-8-5-13-27(14-16)21-17-9-4-10-18(17)25-20(26-21)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,23,28)(H,24,29)
• InChIKey: ZQFBJCWFCHEMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3586235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2840903
• LogD (pH = 7.4): 2.6685717
• Log P: 2.676574
• 摩尔折射率: 122.8859 cm^3
• 极化性: 42.849842 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.48
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6