5-(1-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)-1H-indole

• ChemBase ID: 547508
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)C(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1C(c1ccc2c(c1)cc[nH]2)C)C
• InChI: InChI=1S/C21H28N4/c1-15(2)24-11-7-17(8-12-24)21-23-10-13-25(21)16(3)18-4-5-20-19(14-18)6-9-22-20/h4-6,9-10,13-17,22H,7-8,11-12H2,1-3H3
• InChIKey: UPMVUFQVFLHLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)-1H-indole
• IUPAC Traditional name: 5-{1-[2-(1-isopropylpiperidin-4-yl)imidazol-1-yl]ethyl}-1H-indole
• Synonyms: 5-{1-[2-(1-isopropylpiperidin-4-yl)-1H-imidazol-1-yl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.570004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21553501
• LogD (pH = 7.4): 1.851273
• Log P: 3.7013354
• Molar Refractivity: 103.3618 cm^3
• Polarizability: 41.062206 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -3.54
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4