1-{[6-(4-methoxy-3-methylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 324867
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(c2cc(c(cc2)OC)C)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: COc1ccc(cc1C)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H25N3O/c1-15-12-17(5-7-19(15)23-3)18-6-4-16(13-20-18)14-22-10-8-21(2)9-11-22/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: UESIXHUVQVNKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-methoxy-3-methylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(4-methoxy-3-methylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(4-methoxy-3-methylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25703758
• LogD (pH = 7.4): 2.0319824
• Log P: 2.9329154
• 摩尔折射率: 94.7625 cm^3
• 极化性: 38.103626 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 3.45
• LOG S: -3.41
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4