N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 488389
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC1)C1CCN(CCC(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-26-18-6-3-2-5-16(18)15-21-19(24)10-14-22-12-8-17(9-13-22)23-11-4-7-20(23)25/h2-3,5-6,17H,4,7-15H2,1H3,(H,21,24)
• InChIKey: CPICJDCWTXZEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• 别名: N-(2-methoxybenzyl)-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.399995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6702178
• LogD (pH = 7.4): -0.9710827
• Log P: 0.36940426
• 摩尔折射率: 101.1844 cm^3
• 极化性: 39.27247 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7