3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 584612
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nc(ccn1)OC)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H26N4O4/c1-26-16-9-15(10-17(11-16)27-2)19(25)22-12-14-5-4-8-24(13-14)20-21-7-6-18(23-20)28-3/h6-7,9-11,14H,4-5,8,12-13H2,1-3H3,(H,22,25)
• InChIKey: NUOIKCMQAYLTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2945752
• LogD (pH = 7.4): 2.343699
• Log P: 2.3443654
• 摩尔折射率: 107.0153 cm^3
• 极化性: 40.019157 Å^3
• 极化表面积: 85.81 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: 2.41
• LOG S: -4.08
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7