2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 443052
• 分子式: C21H30ClN3O4
• 平均质量: 423.9336
• 单一同位素质量: 423.19248414
• SMILES: c1(C(=O)N(CCN2CCOCC2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)CCN1CCOCC1
• InChI: InChI=1S/C21H30ClN3O4/c1-16(26)25-7-5-18(6-8-25)29-20-4-3-17(22)15-19(20)21(27)23(2)9-10-24-11-13-28-14-12-24/h3-4,15,18H,5-14H2,1-2H3
• InChIKey: LPRFVUTXEZLAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-methyl-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.102705956
• LogD (pH = 7.4): 0.75185037
• Log P: 0.7714562
• 摩尔折射率: 113.0137 cm^3
• 极化性: 43.50415 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.02
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6