4-(3,6-dimethylpyrazin-2-yl)-2-[(4-phenylpiperidin-1-yl)methyl]phenol

• ChemBase编号: 592781
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCC(CC2)c2ccccc2)c(cc1)O
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CN1CCC(CC1)c1ccccc1)O)C
• InChI: InChI=1S/C24H27N3O/c1-17-15-25-18(2)24(26-17)21-8-9-23(28)22(14-21)16-27-12-10-20(11-13-27)19-6-4-3-5-7-19/h3-9,14-15,20,28H,10-13,16H2,1-2H3
• InChIKey: QIGDBEDTXWAGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-[(4-phenylpiperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-[(4-phenylpiperidin-1-yl)methyl]phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-[(4-phenyl-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.511005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6316719
• LogD (pH = 7.4): 2.06627
• Log P: 2.3941998
• 摩尔折射率: 113.0006 cm^3
• 极化性: 45.055748 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 4.5
• LOG S: -5.5
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4