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

• ChemBase编号: 501346
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-29-19(27)13-23-22(28)16-9-6-12-26(14-16)21-17-10-5-11-18(17)24-20(25-21)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,23,28)
• InChIKey: HRARIONAOGKAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]acetate
• 别名: methyl N-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.468039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9712782
• LogD (pH = 7.4): 3.3555868
• Log P: 3.3635905
• 摩尔折射率: 121.1334 cm^3
• 极化性: 42.410103 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.74
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5