(3S,5R)-1-(3-methylbut-2-en-1-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 371489
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)6-8-21-11-14(9-15(12-21)18(23)24)17(22)20-10-16-5-3-4-7-19-16/h3-7,14-15H,8-12H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
• InChIKey: DBTVFMCZTLBASV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(3-methylbut-2-en-1-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(3-methylbut-2-en-1-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-methyl-2-buten-1-yl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.961806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5958982
• LogD (pH = 7.4): -1.5702732
• Log P: -1.56841
• Molar Refractivity: 92.0725 cm^3
• Polarizability: 35.65025 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: 1.09
• LOG S: -1.25
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6