2-{4-chloro-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 667193
• 分子式: C15H18ClNO3
• 平均质量: 295.76132
• 单一同位素质量: 295.09752112
• SMILES: c1(CN2CC=C(CC2)C)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(=CC1)C)Cl
• InChI: InChI=1S/C15H18ClNO3/c1-11-4-6-17(7-5-11)9-12-8-13(16)2-3-14(12)20-10-15(18)19/h2-4,8H,5-7,9-10H2,1H3,(H,18,19)
• InChIKey: CMRAVPHVFNUAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 4-chloro-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxyacetic acid
• 别名: {4-chloro-2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3780625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016360883
• LogD (pH = 7.4): -0.26547733
• Log P: 0.014719619
• 摩尔折射率: 79.3399 cm^3
• 极化性: 30.519176 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5