2-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}acetic acid

• ChemBase编号: 580812
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H25ClN2O4/c20-14-4-5-16(19(25)22-8-2-1-3-9-22)17(12-14)26-15-6-10-21(11-7-15)13-18(23)24/h4-5,12,15H,1-3,6-11,13H2,(H,23,24)
• InChIKey: LULSIODHQDTMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}acetic acid
• 别名: {4-[5-chloro-2-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.9179071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6573241
• LogD (pH = 7.4): -0.6665526
• Log P: -0.6572628
• 摩尔折射率: 99.8755 cm^3
• 极化性: 38.452118 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5