4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 348157
• 分子式: C21H29N3O6
• 平均质量: 419.47146
• 单一同位素质量: 419.20563566
• SMILES: C1(=O)N(CCNC(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CCO1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C21H29N3O6/c1-28-14-8-19(25)23-10-6-18(7-11-23)30-17-4-2-16(3-5-17)20(26)22-9-12-24-13-15-29-21(24)27/h2-5,18H,6-15H2,1H3,(H,22,26)
• InChIKey: BRBLOECEBFUHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.046407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1002127
• LogD (pH = 7.4): -0.10021239
• Log P: -0.10021238
• 摩尔折射率: 109.3163 cm^3
• 极化性: 42.061783 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -3.21
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8