[4-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methanol

• ChemBase编号: 583518
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc(ncc1CCC)C)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)(CO)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O/c1-3-7-19-15-22-17(2)23-20(19)24-12-10-21(16-25,11-13-24)14-18-8-5-4-6-9-18/h4-6,8-9,15,25H,3,7,10-14,16H2,1-2H3
• InChIKey: AKSJSLPIFRGEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methanol
• IUPAC传统名: [4-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methanol
• 别名: [4-benzyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8479543
• LogD (pH = 7.4): 4.485302
• Log P: 4.5049624
• 摩尔折射率: 103.9684 cm^3
• 极化性: 39.19321 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.96
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6