1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 608619
• 分子式: C17H23ClFNO4
• 平均质量: 359.8202232
• 单一同位素质量: 359.12996412
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(c(c2)Cl)OC)F)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(F)c(c(c1)Cl)OC)C(=O)O
• InChI: InChI=1S/C17H23ClFNO4/c1-23-7-5-17(16(21)22)4-3-6-20(11-17)10-12-8-13(18)15(24-2)14(19)9-12/h8-9H,3-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: JOYMEZUOLQSLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1111584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21735442
• LogD (pH = 7.4): 0.13849507
• Log P: 0.21584705
• 摩尔折射率: 90.0949 cm^3
• 极化性: 34.921417 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.63
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7