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

• ChemBase编号: 333900
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(CN2CC(N3CCCCC3)CC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(C1)N1CCCCC1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-4-5-17(24-13-18(22)23)14(10-15)11-20-9-6-16(12-20)21-7-2-1-3-8-21/h4-5,10,16H,1-3,6-9,11-13H2,(H,22,23)
• InChIKey: DKSYYYJLCCYQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.192764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10621644
• LogD (pH = 7.4): -0.077912994
• Log P: -0.07674038
• 摩尔折射率: 94.681 cm^3
• 极化性: 37.081055 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.11
• LOG S: -5.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6