2-(2-methoxy-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 786164
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(OCC(=O)N)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-25-17-11-14(4-5-16(17)26-13-18(20)23)12-21-9-6-15(7-10-21)22-8-2-3-19(22)24/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,20,23)
• InChIKey: FOEWIJDCWDBJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-methoxy-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.16102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5861228
• LogD (pH = 7.4): -0.84229213
• Log P: -0.24895583
• 摩尔折射率: 98.0515 cm^3
• 极化性: 38.127796 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7