N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 714960
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: n1(cc(cc1)CN1CC(CNC(=O)C2CCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C19H31N3O/c1-15(2)22-10-8-17(14-22)13-21-9-4-5-16(12-21)11-20-19(23)18-6-3-7-18/h8,10,14-16,18H,3-7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: WZECBZOTJZIKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(1-isopropylpyrrol-3-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({1-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2999369
• LogD (pH = 7.4): 1.395335
• Log P: 2.7481325
• Molar Refractivity: 94.9686 cm^3
• Polarizability: 36.856018 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -3.23
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6