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

• ChemBase编号: 573773
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)O)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25ClN2O4/c20-16-11-13(19(25)21-14-3-1-2-4-14)5-6-17(16)26-15-7-9-22(10-8-15)12-18(23)24/h5-6,11,14-15H,1-4,7-10,12H2,(H,21,25)(H,23,24)
• InChIKey: SIFDCPHQHSUKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.913828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37671697
• LogD (pH = 7.4): -0.38563225
• Log P: -0.3766584
• 摩尔折射率: 99.25 cm^3
• 极化性: 38.46488 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: 3.33
• LOG S: -6.89
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6