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

• ChemBase编号: 631161
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2ncccc2C)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H29N3O2/c1-17-5-4-8-22-20(17)15-24-11-9-23(10-12-24)14-18-6-7-21(26-3)19(13-18)16-25-2/h4-8,13H,9-12,14-16H2,1-3H3
• InChIKey: SRVVIVJZFYLPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -0.4
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.589903
• LogD (pH = 7.4): 2.2413635
• Log P: 2.5815616
• 摩尔折射率: 105.6558 cm^3
• 极化性: 41.05411 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
• 质子受体: 5