1-(cyclohex-3-ene-1-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 514272
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)C3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC=CC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O2/c31-26(19-13-15-30(16-14-19)27(32)20-7-2-1-3-8-20)28-23-11-6-10-21(17-23)25-18-22-9-4-5-12-24(22)29-25/h1-2,4-6,9-12,17-20,29H,3,7-8,13-16H2,(H,28,31)
• InChIKey: QHBBOMJXUHDJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-cyclohexen-1-ylcarbonyl)-N-[3-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.342044
• LogD (pH = 7.4): 4.3420453
• Log P: 4.3420453
• Molar Refractivity: 129.3375 cm^3
• Polarizability: 51.193604 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.45
• LOG S: -6.93
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4