2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 390831
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1ncccc1C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H31N3O4/c1-16-6-5-11-25-22(16)14-17(2)26-24(29)21-15-20(30-4)7-8-23(21)31-19-9-12-27(13-10-19)18(3)28/h5-8,11,15,17,19H,9-10,12-14H2,1-4H3,(H,26,29)
• InChIKey: GITTYZZQPVWEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.8339815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6119193
• LogD (pH = 7.4): 1.7392861
• Log P: 1.7412019
• 摩尔折射率: 118.7747 cm^3
• 极化性: 45.719257 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.41
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6