(2S,3R)-2-amino-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-methoxybutan-1-one

• ChemBase ID: 682881
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)([C@H]([C@H](OC)C)N)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)N)C
• InChI: InChI=1S/C20H28N4O2/c1-14(26-2)19(21)20(25)24-10-8-16(9-11-24)18-13-17(22-23-18)12-15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12,21H2,1-2H3,(H,22,23)/t14-,19+/m1/s1
• InChIKey: BFRAATXRBDNBTO-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-methoxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-methoxybutan-1-one
• Synonyms: ((1S,2R)-1-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methoxypropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77706057
• LogD (pH = 7.4): 0.9082205
• Log P: 1.4576204
• Molar Refractivity: 102.5675 cm^3
• Polarizability: 39.60239 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.05
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6