2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-oxopyrrolidin-3-yl)benzamide

• ChemBase编号: 730459
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(C(=O)NC2C(=O)NCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCNC1=O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N3O4/c1-28-17-6-7-20(18(14-17)21(26)24-19-8-11-23-22(19)27)29-16-9-12-25(13-10-16)15-4-2-3-5-15/h6-7,14-16,19H,2-5,8-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: ILWAYWQVLKVRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-oxopyrrolidin-3-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-oxopyrrolidin-3-yl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-oxopyrrolidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.338114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2640438
• LogD (pH = 7.4): -0.94350994
• Log P: 1.1088355
• 摩尔折射率: 110.269 cm^3
• 极化性: 42.706074 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.13
• LOG S: -3.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6