(2S)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 766886
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)COC)CCC(C(=O)N[C@H](C(=O)O)Cc2ccncc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O5/c1-25-11-15(21)20-8-4-13(5-9-20)16(22)19-14(17(23)24)10-12-2-6-18-7-3-12/h2-3,6-7,13-14H,4-5,8-11H2,1H3,(H,19,22)(H,23,24)/t14-/m0/s1
• InChIKey: QMJZYAWOYDKNCS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5121877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4002974
• LogD (pH = 7.4): -3.9374883
• Log P: -1.8454645
• Molar Refractivity: 88.8541 cm^3
• Polarizability: 34.521416 Å^3
• Polar Surface Area: 108.83 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: -0.87
• LOG S: -1.01
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 7