N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 523061
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N3O/c25-21(17-6-2-1-3-7-17)22-13-16-10-11-24(14-16)15-19-12-18-8-4-5-9-20(18)23-19/h4-5,8-9,12,16-17,23H,1-3,6-7,10-11,13-15H2,(H,22,25)
• InChIKey: MHUMYFPSQPDQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.15454414
• LogD (pH = 7.4): 1.8772461
• Log P: 3.1345212
• Molar Refractivity: 101.7107 cm^3
• Polarizability: 40.790554 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.8
• LOG S: -4.07
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5