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

• ChemBase编号: 405331
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C(=O)(N(C(C)C)CCOC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)C(C)C
• InChI: InChI=1S/C21H32N2O5/c1-15(2)23(12-13-26-4)21(25)17-6-7-19(20(14-17)27-5)28-18-8-10-22(11-9-18)16(3)24/h6-7,14-15,18H,8-13H2,1-5H3
• InChIKey: VLCUFWAYIZXDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-isopropyl-3-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-isopropyl-3-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93600345
• LogD (pH = 7.4): 0.9360036
• Log P: 0.9360036
• 摩尔折射率: 107.7894 cm^3
• 极化性: 41.4966 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.33
• LOG S: -2.1
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5