(3S,5R)-1-butyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 862470
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCCC
• Canonical SMILES: CCCCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H25N3O3/c1-2-3-8-20-11-14(9-15(12-20)17(22)23)16(21)19-10-13-4-6-18-7-5-13/h4-7,14-15H,2-3,8-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: HLOWZVOTGHKJFJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-butyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-butyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-butyl-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.37272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7920895
• LogD (pH = 7.4): -1.6875547
• Log P: -1.6884505
• Molar Refractivity: 87.3501 cm^3
• Polarizability: 34.055824 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -0.93
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7