N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide

• ChemBase ID: 545991
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C1(C(=O)N(C2CCN(CC2)C)CCCOC)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCCN(C(=O)C1(CC1)c1ccc(cc1)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-17-5-7-18(8-6-17)21(11-12-21)20(24)23(13-4-16-25-3)19-9-14-22(2)15-10-19/h5-8,19H,4,9-16H2,1-3H3
• InChIKey: MXQJFQJAIITIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide
• Synonyms: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methyl-4-piperidinyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40542415
• LogD (pH = 7.4): 1.3515809
• Log P: 2.4398901
• Molar Refractivity: 102.6557 cm^3
• Polarizability: 39.846474 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7