1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 844519
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2cnccc2)CC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-24-16-19-12-17(5-6-20(19)25-2)14-22-8-10-23(11-9-22)15-18-4-3-7-21-13-18/h3-7,12-13H,8-11,14-16H2,1-2H3
• InChIKey: YBZAITGTWPRQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22261204
• LogD (pH = 7.4): 1.4924
• Log P: 1.9866683
• 摩尔折射率: 101.1368 cm^3
• 极化性: 39.286724 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: 0.1
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7