1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 449858
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cccnc1N)CC1CC1
• InChI: InChI=1S/C16H23N3O2/c17-14-13(3-1-7-18-14)10-19-8-2-6-16(11-19,15(20)21)9-12-4-5-12/h1,3,7,12H,2,4-6,8-11H2,(H2,17,18)(H,20,21)
• InChIKey: SLEHEXMVKHYNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-amino-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -4.82

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4299316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82368696
• LogD (pH = 7.4): -0.77464634
• Log P: -0.7724822
• Molar Refractivity: 82.135 cm^3
• Polarizability: 31.407042 Å^3
• Polar Surface Area: 79.45 Å^2