(3S,5S)-1-cyclopentanecarbonyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 526596
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)C2CCCC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)C1CCCC1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-10-13-5-7-20-8-6-13)15-9-16(19(25)26)12-22(11-15)18(24)14-3-1-2-4-14/h5-8,14-16H,1-4,9-12H2,(H,21,23)(H,25,26)/t15-,16-/m0/s1
• InChIKey: GWVJNEMKZWKNAH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-cyclopentanecarbonyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-cyclopentanecarbonyl-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(cyclopentylcarbonyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.074872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71668977
• LogD (pH = 7.4): -2.3499463
• Log P: -0.4209155
• Molar Refractivity: 94.3489 cm^3
• Polarizability: 36.73335 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -1.93
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5