(3S,5R)-1-(3-fluoro-4-methylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 519118
• Molecular Formular: C21H22FN3O4
• Molecular Mass: 399.4154832
• Monoisotopic Mass: 399.15943442
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1ccc(c(c1)F)C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C21H22FN3O4/c1-13-5-6-14(9-18(13)22)20(27)25-11-15(8-16(12-25)21(28)29)19(26)24-10-17-4-2-3-7-23-17/h2-7,9,15-16H,8,10-12H2,1H3,(H,24,26)(H,28,29)/t15-,16+/m1/s1
• InChIKey: YTXZJXOKDKGVFR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(3-fluoro-4-methylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(3-fluoro-4-methylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-fluoro-4-methylbenzoyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6522357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14069799
• LogD (pH = 7.4): -1.7035158
• Log P: 0.80156314
• Molar Refractivity: 103.1536 cm^3
• Polarizability: 39.102036 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: 0.05
• LOG S: -2.17
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5