3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 765749
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C1(C(=O)O)(CN(Cc2ncccn2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ncccn1)CC1CC1
• InChI: InChI=1S/C15H21N3O2/c19-14(20)15(9-12-3-4-12)5-1-8-18(11-15)10-13-16-6-2-7-17-13/h2,6-7,12H,1,3-5,8-11H2,(H,19,20)
• InChIKey: VMGCHOVDPRLQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2-pyrimidinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1148129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9374798
• LogD (pH = 7.4): -1.1860249
• Log P: -0.93709564
• 摩尔折射率: 75.453 cm^3
• 极化性: 29.383995 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.85
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5