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

• ChemBase ID: 357036
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H25N3O3S/c1-24-7-3-6-20-11-14(8-15(12-20)17(22)23)16(21)19-10-13-4-2-5-18-9-13/h2,4-5,9,14-15H,3,6-8,10-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: FUHBDISCSNQLBM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3409514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.069121
• LogD (pH = 7.4): -2.002984
• Log P: -2.0036917
• Molar Refractivity: 95.3138 cm^3
• Polarizability: 37.120453 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.06
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8