[1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 732102
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(N2CC(CO)(CCOc3ccccc3)CCC2)nc(cnc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)cnc1C)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-16-13-21-17(2)19(22-16)23-11-6-9-20(14-23,15-24)10-12-25-18-7-4-3-5-8-18/h3-5,7-8,13,24H,6,9-12,14-15H2,1-2H3
• InChIKey: FCFVZXHEEQIESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• 别名: [1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.066526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.157166
• LogD (pH = 7.4): 2.1577456
• Log P: 2.157753
• 摩尔折射率: 99.2453 cm^3
• 极化性: 38.099083 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.41
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6