(3S,5S)-1-[(3-methylthiophen-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 709804
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: [C@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C)NCc1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-13-4-6-26-17(13)12-22-10-15(7-16(11-22)19(24)25)18(23)21-9-14-3-2-5-20-8-14/h2-6,8,15-16H,7,9-12H2,1H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1
• InChIKey: HRBJJZLUMNKGMO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7470338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.930059
• LogD (pH = 7.4): -0.8601809
• Log P: -0.86065745
• Molar Refractivity: 100.0202 cm^3
• Polarizability: 38.55176 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: 0.9
• LOG S: -1.39
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6