N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 717160
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C(=O)(N1CC(CN2C(=O)CCC2)CCC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N4O4/c1-14(25)21-17-11-16(7-8-18(17)28-2)22-20(27)24-10-3-5-15(13-24)12-23-9-4-6-19(23)26/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,21,25)(H,22,27)
• InChIKey: VPSJQHBXCQVGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.411063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38766262
• LogD (pH = 7.4): 0.38765877
• Log P: 0.3876628
• 摩尔折射率: 108.0541 cm^3
• 极化性: 40.1139 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.56
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5