1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 865394
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c20-16-13-17(22-14-21-16)23-11-9-19(10-12-23,18(24)25)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2,(H,24,25)(H2,20,21,22)
• InChIKey: JFIQPHOOUOWIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.203469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4670075
• LogD (pH = 7.4): 1.0922976
• Log P: 1.4441267
• Molar Refractivity: 99.2592 cm^3
• Polarizability: 36.68819 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -3.96
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6