1-(6-cyclopropylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 654952
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)O)(CN(c2cc(C3CC3)ncn2)CCC1)Cc1c(C)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc(c1)C1CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-2-3-6-17(15)12-21(20(25)26)9-4-10-24(13-21)19-11-18(16-7-8-16)22-14-23-19/h2-3,5-6,11,14,16H,4,7-10,12-13H2,1H3,(H,25,26)
• InChIKey: DAEUNUDWWHEGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.147207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.940051
• LogD (pH = 7.4): 1.528262
• Log P: 3.0773597
• 摩尔折射率: 101.9212 cm^3
• 极化性: 38.421444 Å^3
• 极化表面积: 66.32 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: 3.69
• LOG S: -4.52
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5