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

• ChemBase ID: 534741
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccncc1)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-18(20(25)26)14-15-6-10-21-11-7-15)16-8-12-23(13-9-16)17-4-2-1-3-5-17/h6-7,10-11,16-18H,1-5,8-9,12-14H2,(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: CUKCYUAETRVYSB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3054252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8846937
• LogD (pH = 7.4): -0.7684971
• Log P: -0.76930726
• Molar Refractivity: 99.1437 cm^3
• Polarizability: 38.847958 Å^3
• Polar Surface Area: 82.53 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: 1.94
• LOG S: -2.18
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6