2-methoxy-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 710343
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(OC)ccc1)O)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-5-4-8-20-17(15)14-22-11-9-21(10-12-22)13-16-6-3-7-18(24-2)19(16)23/h3-8,23H,9-14H2,1-2H3
• InChIKey: UAYUFCSGVCMSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.25397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10614453
• LogD (pH = 7.4): 1.6784353
• Log P: 2.1277583
• 摩尔折射率: 96.0696 cm^3
• 极化性: 37.28435 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.21
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5