2-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid

• ChemBase编号: 493318
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)O)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C17H23ClN2O5/c1-24-9-6-19-17(23)12-2-3-15(14(18)10-12)25-13-4-7-20(8-5-13)11-16(21)22/h2-3,10,13H,4-9,11H2,1H3,(H,19,23)(H,21,22)
• InChIKey: CRKHTASXHGMDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• IUPAC传统名: (4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• 别名: [4-(2-chloro-4-{[(2-methoxyethyl)amino]carbonyl}phenoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.90953946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7783941
• LogD (pH = 7.4): -1.7873085
• Log P: -1.7783353
• 摩尔折射率: 93.8803 cm^3
• 极化性: 36.253376 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.55
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8