1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 820467
• 分子式: C16H21ClFNO3
• 平均质量: 329.7942432
• 单一同位素质量: 329.11939944
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(c(c2)Cl)OC)F)CCC1)CC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C16H21ClFNO3/c1-3-16(15(20)21)5-4-6-19(10-16)9-11-7-12(17)14(22-2)13(18)8-11/h7-8H,3-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: RYEMIWPXQKKINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0598125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0088049
• LogD (pH = 7.4): 0.9398089
• Log P: 1.0075343
• 摩尔折射率: 83.415 cm^3
• 极化性: 32.35512 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: 2.93
• LOG S: -6.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5