(3S,5S)-1-butyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 350676
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CCCC
• Canonical SMILES: CCCCN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H25N3O3/c1-3-4-7-20-10-13(8-14(11-20)17(22)23)16(21)19-15-6-5-12(2)18-9-15/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: VYMNAOCVNWKJKS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-butyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-butyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-butyl-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.25722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3356405
• LogD (pH = 7.4): -1.2629741
• Log P: -1.2638711
• Molar Refractivity: 88.8874 cm^3
• Polarizability: 33.973743 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.96
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6