3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 576964
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)nc(cnc1C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H25N3O/c1-13-12-21-14(2)19(22-13)16-9-15(10-18(23)11-16)6-7-17-5-3-4-8-20-17/h9-12,17,20,23H,3-8H2,1-2H3
• InChIKey: IZWVJPARUZKXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(3,6-dimethylpyrazin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.547666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49407518
• LogD (pH = 7.4): 0.08984444
• Log P: 1.8770392
• 摩尔折射率: 92.0885 cm^3
• 极化性: 37.27357 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -2.63
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4