(3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 692190
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3S/c1-24-8-4-7-20-11-13(9-14(12-20)17(22)23)16(21)19-10-15-5-2-3-6-18-15/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: JYBJPPDWYTWSJF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-[3-(methylthio)propyl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9343576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9490747
• LogD (pH = 7.4): -1.9211453
• Log P: -1.9209789
• Molar Refractivity: 94.7916 cm^3
• Polarizability: 37.12128 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