(3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 558181
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C[C@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O)C1CCOCC1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C18H25N3O4/c22-17(20-10-15-3-1-2-6-19-15)13-9-14(18(23)24)12-21(11-13)16-4-7-25-8-5-16/h1-3,6,13-14,16H,4-5,7-12H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: LMLQVYDVANGINL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-{[(2-pyridinylmethyl)amino]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.115159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.981512
• LogD (pH = 7.4): -2.9675505
• Log P: -2.9674535
• Molar Refractivity: 91.4298 cm^3
• Polarizability: 35.89018 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -1.35
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5