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

• ChemBase编号: 498420
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-12-14-9-10-22(11-17(14)24)19-15-7-4-8-16(15)20-18(21-19)13-5-2-1-3-6-13/h1-3,5-6,14,17,23-24H,4,7-12H2/t14-,17+/m1/s1
• InChIKey: XDJOYXSRNDEBSO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.437006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4864523
• LogD (pH = 7.4): 2.86168
• Log P: 2.869391
• 摩尔折射率: 105.1379 cm^3
• 极化性: 36.144585 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3