N-[(2,3-dimethoxyphenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 734856
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(N2CCC(NCc3c(c(OC)ccc3)OC)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C19H26N4O3/c1-24-16-6-4-5-14(19(16)26-3)12-20-15-7-9-23(10-8-15)17-11-18(25-2)22-13-21-17/h4-6,11,13,15,20H,7-10,12H2,1-3H3
• InChIKey: QJPJXQDUKIHUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8898594
• LogD (pH = 7.4): 0.6119115
• Log P: 2.241912
• 摩尔折射率: 101.9365 cm^3
• 极化性: 38.674603 Å^3
• 极化表面积: 68.74 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.81
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 7