1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 482602
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cn2ccc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c27-21(16-24-12-9-18-4-1-2-6-20(18)24)25-11-3-5-19(15-25)22-23-10-13-26(22)14-17-7-8-17/h1-2,4,6,9-10,12-13,17,19H,3,5,7-8,11,14-16H2
• InChIKey: DRUHCFWLAIULPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(indol-1-yl)ethanone
• Synonyms: 1-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1818953
• LogD (pH = 7.4): 2.8197508
• Log P: 2.8485343
• Molar Refractivity: 105.6178 cm^3
• Polarizability: 41.880283 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5