N-[4-(1H-indol-2-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 494624
• Molecular Formular: C26H29N5O
• Molecular Mass: 427.54136
• Monoisotopic Mass: 427.23721057
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CCCn2nccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O/c32-26(21-11-17-30(18-12-21)14-4-16-31-15-3-13-27-31)28-23-9-7-20(8-10-23)25-19-22-5-1-2-6-24(22)29-25/h1-3,5-10,13,15,19,21,29H,4,11-12,14,16-18H2,(H,28,32)
• InChIKey: NLYBZYGTCKCNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-[4-(1H-indol-2-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33573753
• LogD (pH = 7.4): 1.779
• Log P: 3.6531112
• Molar Refractivity: 140.6053 cm^3
• Polarizability: 51.447384 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -6.5
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 7