1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 474273
• 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(cc(c2)F)Cl)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(F)cc(c1)Cl)C(=O)O
• InChI: InChI=1S/C16H21ClFNO3/c1-22-6-4-16(15(20)21)3-2-5-19(11-16)10-12-7-13(17)9-14(18)8-12/h7-9H,2-6,10-11H2,1H3,(H,20,21)
• InChIKey: IAJXUTKXGSPOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3145657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37376127
• LogD (pH = 7.4): 0.32802474
• Log P: 0.37394106
• 摩尔折射率: 83.6317 cm^3
• 极化性: 32.350494 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6