1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase编号: 416081
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(N2CC(C(=O)O)(C/C=C/c3ccccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1CCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(27)22(12-5-9-17-7-2-1-3-8-17)13-6-14-25(15-22)20-18-10-4-11-19(18)23-16-24-20/h1-3,5,7-9,16H,4,6,10-15H2,(H,26,27)/b9-5+
• InChIKey: IFYACYGMKKUWJF-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1566043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0126803
• LogD (pH = 7.4): 1.6009656
• Log P: 3.1482968
• 摩尔折射率: 107.6653 cm^3
• 极化性: 40.095516 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: 3.83
• LOG S: -4.73
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5