N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-indol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 367613
• Molecular Formular: C28H27N5O
• Molecular Mass: 449.54688
• Monoisotopic Mass: 449.22156051
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3[nH]c4c(c3)cccc4)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]c2c(c1)cccc2)Nc1ccc(cc1)c1[nH]c2c(n1)cccc2
• InChI: InChI=1S/C28H27N5O/c34-28(20-13-15-33(16-14-20)18-23-17-21-5-1-2-6-24(21)29-23)30-22-11-9-19(10-12-22)27-31-25-7-3-4-8-26(25)32-27/h1-12,17,20,29H,13-16,18H2,(H,30,34)(H,31,32)
• InChIKey: CULALNCYMOIBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-indol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-indol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(1H-indol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5203495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7453718
• LogD (pH = 7.4): 3.6533678
• Log P: 4.751847
• Molar Refractivity: 146.236 cm^3
• Polarizability: 54.72947 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.68
• LOG S: -6.62
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5