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

• ChemBase编号: 658070
• 分子式: C18H26ClNO4
• 平均质量: 355.85634
• 单一同位素质量: 355.155036
• SMILES: c1(CN2CC(CO)(CCC2)CCC)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C18H26ClNO4/c1-2-6-18(13-21)7-3-8-20(12-18)10-14-9-15(19)4-5-16(14)24-11-17(22)23/h4-5,9,21H,2-3,6-8,10-13H2,1H3,(H,22,23)
• InChIKey: DPIPOMQHEOVHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[3-(hydroxymethyl)-3-propyl-1-piperidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.221108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31273702
• LogD (pH = 7.4): 0.18891576
• Log P: 0.31003174
• 摩尔折射率: 93.9417 cm^3
• 极化性: 36.917828 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -6.38
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8