(2R)-2-amino-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 633864
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)[C@@H](Cc2c[nH]c3c2cccc3)N)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C21H27N5O/c1-2-25-12-9-23-20(25)15-7-10-26(11-8-15)21(27)18(22)13-16-14-24-19-6-4-3-5-17(16)19/h3-6,9,12,14-15,18,24H,2,7-8,10-11,13,22H2,1H3/t18-/m1/s1
• InChIKey: YTHKEWTWJUAJEN-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• Synonyms: (2R)-1-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-(1H-indol-3-yl)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.146156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.363152
• LogD (pH = 7.4): 0.9829402
• Log P: 1.6715674
• Molar Refractivity: 106.6554 cm^3
• Polarizability: 42.293606 Å^3
• Polar Surface Area: 79.94 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: 1.82
• LOG S: -3.42
• Polar Surface Area: 79.94 Å^2
• Rotatable Bonds: 5