5-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 593910
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(ncc(CN2CCC(Oc3c(OC)cccc3)CC2)cn1)N(C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)19-20-12-15(13-21-19)14-23-10-8-16(9-11-23)25-18-7-5-4-6-17(18)24-3/h4-7,12-13,16H,8-11,14H2,1-3H3
• InChIKey: QHRGAACUANQNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39860603
• LogD (pH = 7.4): 1.9822687
• Log P: 2.272502
• 摩尔折射率: 100.087 cm^3
• 极化性: 37.994183 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6