2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 695827
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O/c29-23(21-14-18-4-1-2-6-20(18)26-21)28-12-3-5-19(16-28)22-25-11-13-27(22)15-17-7-9-24-10-8-17/h1-2,4,6-11,13-14,19,26H,3,5,12,15-16H2
• InChIKey: VCFQOJHWGJMFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 2-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5350254
• LogD (pH = 7.4): 2.4189973
• Log P: 2.4506824
• Molar Refractivity: 112.2839 cm^3
• Polarizability: 43.723225 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.47
• LOG S: -1.11
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4