[1-(3,6-dimethylpyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 561262
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(N2CCC(CC2)(CCc2ccccc2)CO)nc(cnc1C)C
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)cnc1C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-16-14-21-17(2)19(22-16)23-12-10-20(15-24,11-13-23)9-8-18-6-4-3-5-7-18/h3-7,14,24H,8-13,15H2,1-2H3
• InChIKey: LSKVQIWSWBWSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,6-dimethylpyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(3,6-dimethylpyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(3,6-dimethylpyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.682151
• LogD (pH = 7.4): 2.6827376
• Log P: 2.6827452
• 摩尔折射率: 97.9067 cm^3
• 极化性: 37.35185 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.67
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5