4-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 507141
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCc2ccccc2)ncccn1
• Canonical SMILES: OC(=O)C1(CCc2ccccc2)CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N3O2/c22-16(23)18(8-7-15-5-2-1-3-6-15)9-13-21(14-10-18)17-19-11-4-12-20-17/h1-6,11-12H,7-10,13-14H2,(H,22,23)
• InChIKey: OPBJKSFRBSHJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2399487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1084173
• LogD (pH = 7.4): 0.41526967
• Log P: 3.1583862
• 摩尔折射率: 89.2768 cm^3
• 极化性: 33.7869 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: 3.62
• LOG S: -4.17
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5