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

• ChemBase ID: 443661
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-benzyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 3-benzyl-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.104304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3587844
• LogD (pH = 7.4): 0.95892817
• Log P: 2.4983854
• Molar Refractivity: 97.3467 cm^3
• Polarizability: 36.581978 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.08
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4