(2R)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenylpropan-1-one

• ChemBase ID: 676400
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](Cc2ccccc2)N)CC1)CC1CC1
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)N)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H28N4O/c22-19(14-16-4-2-1-3-5-16)21(26)24-11-8-18(9-12-24)20-23-10-13-25(20)15-17-6-7-17/h1-5,10,13,17-19H,6-9,11-12,14-15,22H2/t19-/m1/s1
• InChIKey: OEKSWUXGAQWMMX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-phenylpropan-1-one
• Synonyms: ((1R)-1-benzyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0753207
• LogD (pH = 7.4): 1.268499
• Log P: 1.9965748
• Molar Refractivity: 102.7623 cm^3
• Polarizability: 40.033283 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.71
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6