N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 368317
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-15-13-16(2)25-21(24-15)7-10-23-22(27)17-5-6-19(20(14-17)28-4)29-18-8-11-26(3)12-9-18/h5-6,13-14,18H,7-12H2,1-4H3,(H,23,27)
• InChIKey: GMMSRZDIUBWETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.698918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.370956
• LogD (pH = 7.4): 0.41519496
• Log P: 1.4864367
• 摩尔折射率: 113.0806 cm^3
• 极化性: 43.221085 Å^3
• 极化表面积: 76.58 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: 1.27
• LOG S: -4.82
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6