N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 342064
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(c2ncccn2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-8-7-17(19(13-18)28-2)14-24-20(26)9-6-16-5-3-12-25(15-16)21-22-10-4-11-23-21/h4,7-8,10-11,13,16H,3,5-6,9,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: HRIGXSCRSZBTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.076413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4444253
• LogD (pH = 7.4): 2.4466357
• Log P: 2.4466639
• 摩尔折射率: 108.8358 cm^3
• 极化性: 41.366158 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.08
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8