2-{4-chloro-2-[(3-acetamidopiperidin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 479244
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: c1(CN2CC(NC(=O)C)CCC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCC(C1)NC(=O)C)Cl
• InChI: InChI=1S/C16H21ClN2O4/c1-11(20)18-14-3-2-6-19(9-14)8-12-7-13(17)4-5-15(12)23-10-16(21)22/h4-5,7,14H,2-3,6,8-10H2,1H3,(H,18,20)(H,21,22)
• InChIKey: AUWHTRBELRNBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(3-acetamidopiperidin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 4-chloro-2-[(3-acetamidopiperidin-1-yl)methyl]phenoxyacetic acid
• 别名: (2-{[3-(acetylamino)piperidin-1-yl]methyl}-4-chlorophenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2993562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3593955
• LogD (pH = 7.4): -1.8318726
• Log P: -1.3529677
• 摩尔折射率: 86.5581 cm^3
• 极化性: 33.86585 Å^3
• 极化表面积: 78.87 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: 0.89
• LOG S: -2.44
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6