4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 393403
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N2O4/c1-17-5-7-19(8-6-17)16-25(3)24(28)20-9-10-22(23(15-20)29-4)30-21-11-13-26(14-12-21)18(2)27/h5-10,15,21H,11-14,16H2,1-4H3
• InChIKey: KYNINXIRGXGMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-(4-methylbenzyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4474905
• LogD (pH = 7.4): 2.4474907
• Log P: 2.4474907
• 摩尔折射率: 117.2323 cm^3
• 极化性: 44.765533 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5