N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 833072
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c(nc(cc1O)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc(cc2)OC2CCN(CC2)CCc2ccccc2)nc(c1)O
• InChI: InChI=1S/C26H30N4O3/c1-19-17-25(31)29-24(28-19)18-27-26(32)21-7-9-22(10-8-21)33-23-12-15-30(16-13-23)14-11-20-5-3-2-4-6-20/h2-10,17,23H,11-16,18H2,1H3,(H,27,32)(H,28,29,31)
• InChIKey: FBTPKCSACCTNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.9

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.90722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47281128
• LogD (pH = 7.4): 2.183568
• Log P: 3.6380777
• 摩尔折射率: 128.9885 cm^3
• 极化性: 49.05577 Å^3
• 极化表面积: 87.58 Å^2