1-cyclopentanecarbonyl-N-(1H-indol-4-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 728168
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H27N3O2/c25-20(23-14-17-6-3-7-19-18(17)8-11-22-19)15-9-12-24(13-10-15)21(26)16-4-1-2-5-16/h3,6-8,11,15-16,22H,1-2,4-5,9-10,12-14H2,(H,23,25)
• InChIKey: ROZYKWLWMQNWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-(1H-indol-4-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-(1H-indol-4-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-(1H-indol-4-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3990757
• LogD (pH = 7.4): 2.3990765
• Log P: 2.3990765
• Molar Refractivity: 101.6604 cm^3
• Polarizability: 40.432022 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: 2.16
• LOG S: -3.62
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4