[1-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 477882
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: N1(C2CN(Cc3cnc(nc3)c3ccc(cc3)Cl)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4O/c23-20-5-3-19(4-6-20)22-24-12-18(13-25-22)14-26-9-1-2-21(15-26)27-10-7-17(16-28)8-11-27/h3-6,12-13,17,21,28H,1-2,7-11,14-16H2
• InChIKey: AYLOMJBPYZUKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: (1'-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1,3'-bipiperidin-4-yl)methanol

理论计算性质

JChem

• 极化性: 44.99227 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48262984
• LogD (pH = 7.4): 1.1089681
• Log P: 3.1005177
• 摩尔折射率: 125.2535 cm^3

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.46