2-methoxy-6-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenol

• ChemBase编号: 771117
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c(c(OC)ccc2)O)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-15-13-21(17-8-4-3-5-9-17)12-11-20(15)14-16-7-6-10-18(23-2)19(16)22/h3-10,15,22H,11-14H2,1-2H3
• InChIKey: GESFTQMZQBNXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-6-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenol
• 别名: 2-methoxy-6-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.3559065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7509214
• LogD (pH = 7.4): 2.4909859
• Log P: 3.237838
• 摩尔折射率: 94.0122 cm^3
• 极化性: 36.041027 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.0
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4