(2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 406682
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@H](C(=O)O)Cc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-16(19(25)26)12-13-4-8-20-9-5-13)14-6-10-22(11-7-14)18(24)15-2-1-3-15/h4-5,8-9,14-16H,1-3,6-7,10-12H2,(H,21,23)(H,25,26)/t16-/m0/s1
• InChIKey: ZGMXRHZACGYFJO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5122263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0018113
• LogD (pH = 7.4): -2.539002
• Log P: -0.44699112
• Molar Refractivity: 94.4009 cm^3
• Polarizability: 36.73516 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -2.02
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6