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

• ChemBase ID: 683805
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)CCC2CC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)CCC1CC1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C19H25N3O4/c23-17(6-5-13-3-4-13)22-11-15(8-16(12-22)19(25)26)18(24)21-10-14-2-1-7-20-9-14/h1-2,7,9,13,15-16H,3-6,8,10-12H2,(H,21,24)(H,25,26)/t15-,16-/m0/s1
• InChIKey: QCZBMAWBIAPIRG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.044191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9905609
• LogD (pH = 7.4): -2.6466777
• Log P: -0.4637548
• Molar Refractivity: 94.323 cm^3
• Polarizability: 36.733597 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -1.88