N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide

• ChemBase ID: 498124
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(CC(CN(C(=O)C2CCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-20(19(22)17-8-4-2-5-9-17)14-16-12-13-21(15-16)18-10-6-3-7-11-18/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3
• InChIKey: UNCFIZYIAGBASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide
• Synonyms: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3545618
• LogD (pH = 7.4): 3.5038037
• Log P: 3.506081
• Molar Refractivity: 91.5293 cm^3
• Polarizability: 35.170277 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.12
• LOG S: -4.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4