(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 681866
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H24N4OS/c1-13-3-2-4-16(9-13)24-15-5-7-22(8-6-15)18(23)17(19)10-14-11-20-12-21-14/h2-4,9,11-12,15,17H,5-8,10,19H2,1H3,(H,20,21)/t17-/m0/s1
• InChIKey: YLKACNWAFPQMQT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• Synonyms: ((1S)-1-(1H-imidazol-4-ylmethyl)-2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3120359
• LogD (pH = 7.4): 0.79559314
• Log P: 1.373343
• Molar Refractivity: 98.5284 cm^3
• Polarizability: 38.282936 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.48
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5