1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 394450
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)N(C)C)CCC1)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc(c1)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-23(2)16-10-17(22-13-21-16)24-9-5-8-19(12-24,18(25)26)11-14-6-3-4-7-15(14)20/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: XAYSAMJTZPWKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-[6-(dimethylamino)pyrimidin-4-yl]-3-(2-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0741568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.824006
• LogD (pH = 7.4): 1.3088151
• Log P: 1.7913353
• 摩尔折射率: 99.8478 cm^3
• 极化性: 36.45806 Å^3
• 极化表面积: 69.56 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: 3.24
• LOG S: -4.18
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5