(2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one

• ChemBase ID: 670815
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: C(=O)([C@@H]([C@@H](O)C)N)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]([C@@H](O)C)N)C
• InChI: InChI=1S/C17H31N5O2/c1-13(23)15(18)17(24)22-10-5-14(6-11-22)16-19-7-12-21(16)9-4-8-20(2)3/h7,12-15,23H,4-6,8-11,18H2,1-3H3/t13-,15+/m0/s1
• InChIKey: SULGAPKZEBBOPC-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• IUPAC Traditional name: (2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• Synonyms: (2S,3R)-3-amino-4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.411801
• LogD (pH = 7.4): -3.8929553
• Log P: -0.9920595
• Molar Refractivity: 95.0483 cm^3
• Polarizability: 37.00089 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.86
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 7