4-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 635431
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(CCC1NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C21H31N3O4/c1-14(2)24-11-7-16(8-12-24)28-19-13-15(5-6-18(19)27-4)20(25)22-17-9-10-23(3)21(17)26/h5-6,13-14,16-17H,7-12H2,1-4H3,(H,22,25)
• InChIKey: FAMUNQZEKBNDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
• 别名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.747353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4244654
• LogD (pH = 7.4): -0.80895436
• Log P: 0.7511927
• 摩尔折射率: 107.9199 cm^3
• 极化性: 41.59058 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.08
• LOG S: -2.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6