3-(cyclopropylmethyl)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 412326
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(c(c2)OC)OC)F)CCC1)CC1CC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CC2CC2)C(=O)O)c(cc1OC)F
• InChI: InChI=1S/C19H26FNO4/c1-24-16-8-14(15(20)9-17(16)25-2)11-21-7-3-6-19(12-21,18(22)23)10-13-4-5-13/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: DXFPJSPIUIVJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2-fluoro-4,5-dimethoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0548184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51036596
• LogD (pH = 7.4): 0.48152012
• Log P: 0.5103792
• 摩尔折射率: 92.4208 cm^3
• 极化性: 35.903664 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: 3.19
• LOG S: -6.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7