1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 435954
• 分子式: C16H21F2NO3
• 平均质量: 313.3396464
• 单一同位素质量: 313.14894998
• SMILES: C1(C(=O)O)(CN(Cc2c(c(c(cc2)OC)F)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(c(c1F)F)OC)C(=O)O
• InChI: InChI=1S/C16H21F2NO3/c1-3-16(15(20)21)7-4-8-19(10-16)9-11-5-6-12(22-2)14(18)13(11)17/h5-6H,3-4,7-10H2,1-2H3,(H,20,21)
• InChIKey: IGRNXCRTZKNICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(2,3-difluoro-4-methoxybenzyl)-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0480878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5479956
• LogD (pH = 7.4): 0.47386795
• Log P: 0.5465247
• 摩尔折射率: 78.8266 cm^3
• 极化性: 30.152641 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: 2.84
• LOG S: -5.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5