3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 695101
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1c(N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)cc(nc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1cc(OC)nc(n1)OC
• InChI: InChI=1S/C22H30N4O4/c1-15-12-17(28-2)8-9-18(15)23-20(27)10-7-16-6-5-11-26(14-16)19-13-21(29-3)25-22(24-19)30-4/h8-9,12-13,16H,5-7,10-11,14H2,1-4H3,(H,23,27)
• InChIKey: JKRLBBVOONQIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2,6-dimethoxy-4-pyrimidinyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2764144
• LogD (pH = 7.4): 4.2843227
• Log P: 4.2844243
• 摩尔折射率: 117.913 cm^3
• 极化性: 43.82067 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.96
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5