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

• ChemBase ID: 539963
• Molecular Formular: C21H24FN3O4
• Molecular Mass: 401.4313632
• Monoisotopic Mass: 401.17508448
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1)F
• InChI: InChI=1S/C21H24FN3O4/c1-29-18-5-6-19(22)14(9-18)11-25-12-15(8-16(13-25)21(27)28)20(26)24-10-17-4-2-3-7-23-17/h2-7,9,15-16H,8,10-13H2,1H3,(H,24,26)(H,27,28)/t15-,16+/m1/s1
• InChIKey: ZLZWYLLWXFFHSE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9594429
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2283696
• LogD (pH = 7.4): -1.2643682
• Log P: -1.2197899
• Molar Refractivity: 104.2465 cm^3
• Polarizability: 40.345932 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.8
• LOG S: -1.51
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7