N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase ID: 317530
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-3-4-15(23-2)11-16(13)19-17(22)21-9-7-20(8-10-21)14-5-6-18-12-14/h3-4,11,14,18H,5-10,12H2,1-2H3,(H,19,22)
• InChIKey: NIZCJCUCRKSODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-methoxy-2-methylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• Synonyms: N-(5-methoxy-2-methylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1695733
• LogD (pH = 7.4): -1.8909746
• Log P: 1.1114309
• Molar Refractivity: 92.2366 cm^3
• Polarizability: 35.112053 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.54
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3