[1-(5,6-dimethylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 863592
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(N2CC(CO)(CCCc3ccccc3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H29N3O/c1-17-18(2)22-16-23-20(17)24-13-7-12-21(14-24,15-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,25H,6-7,10-15H2,1-2H3
• InChIKey: YJXURGMBTMQCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5,6-dimethylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5,6-dimethylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(5,6-dimethylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7051015
• LogD (pH = 7.4): 4.1662555
• Log P: 4.177107
• 摩尔折射率: 103.7815 cm^3
• 极化性: 39.19335 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: 3.82
• LOG S: -4.94
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6