4-(2-chloro-4-methoxyphenoxy)-1-(dimethylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase编号: 774939
• 分子式: C16H21ClN2O5
• 平均质量: 356.80134
• 单一同位素质量: 356.11389946
• SMILES: C(=O)(N1CCC(Oc2c(cc(cc2)OC)Cl)(C(=O)O)CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OC1(CCN(CC1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O5/c1-18(2)15(22)19-8-6-16(7-9-19,14(20)21)24-13-5-4-11(23-3)10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,20,21)
• InChIKey: IXOHCFWEHHKVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-methoxyphenoxy)-1-(dimethylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-chloro-4-methoxyphenoxy)-1-(dimethylcarbamoyl)piperidine-4-carboxylic acid
• 别名: 4-(2-chloro-4-methoxyphenoxy)-1-[(dimethylamino)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5634747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5949984
• LogD (pH = 7.4): -2.0198574
• Log P: 1.3355855
• 摩尔折射率: 88.106 cm^3
• 极化性: 34.25155 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4