3-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 443661
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(CN(c2c3c(ncn2)CCC3)CCC1)(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19(25)20(12-15-6-2-1-3-7-15)10-5-11-23(13-20)18-16-8-4-9-17(16)21-14-22-18/h1-3,6-7,14H,4-5,8-13H2,(H,24,25)
• InChIKey: ALFQVXPSIPXGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.104304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3587844
• LogD (pH = 7.4): 0.95892817
• Log P: 2.4983854
• 摩尔折射率: 97.3467 cm^3
• 极化性: 36.581978 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4