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

• ChemBase编号: 402677
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(CO)CO)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CO
• InChI: InChI=1S/C22H28N4O3/c27-13-17(14-28)23-22(29)16-9-11-26(12-10-16)21-18-7-4-8-19(18)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,16-17,27-28H,4,7-14H2,(H,23,29)
• InChIKey: YIFVLDGZMJITAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325218
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8881575
• LogD (pH = 7.4): 2.2762876
• Log P: 2.2844079
• 摩尔折射率: 122.6885 cm^3
• 极化性: 42.88345 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 1.49
• LOG S: -3.36
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6