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

• ChemBase编号: 430803
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)(NC1C(=O)NCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C22H31N3O4/c1-28-20-14-15(21(26)24-18-8-11-23-22(18)27)6-7-19(20)29-17-9-12-25(13-10-17)16-4-2-3-5-16/h6-7,14,16-18H,2-5,8-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: OMPZSLRFYGVYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.253976
• LogD (pH = 7.4): -0.90708464
• Log P: 1.1088355
• 摩尔折射率: 110.269 cm^3
• 极化性: 42.705788 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: 0.34
• LOG S: -3.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6