N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 719454
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CC(N2CCCCC2)CC1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(C1)N1CCCCC1)NC(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(24)20-15-6-7-18(26-2)17(12-15)21-19(25)23-11-8-16(13-23)22-9-4-3-5-10-22/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: BDNWCVZDYVPJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methoxyphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methoxyphenyl]-3-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7199745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8113565
• LogD (pH = 7.4): -0.109472774
• Log P: 1.2220144
• 摩尔折射率: 103.445 cm^3
• 极化性: 38.555843 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4