1-(2,6-dimethylpyridin-4-yl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine

• ChemBase编号: 817307
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-11-20(12-17(2)22-16)24-9-7-23(8-10-24)14-18-5-6-21(26-4)19(13-18)15-25-3/h5-6,11-13H,7-10,14-15H2,1-4H3
• InChIKey: XJYGYCIBVZKQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3557165
• LogD (pH = 7.4): 0.520143
• Log P: 2.4160557
• 摩尔折射率: 106.2057 cm^3
• 极化性: 40.58227 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.25
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6