1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide

• ChemBase ID: 535220
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCCN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C18H28N4O3/c1-13-4-5-15(25-2)12-16(13)21-18(24)20-8-3-9-22-10-6-14(7-11-22)17(19)23/h4-5,12,14H,3,6-11H2,1-2H3,(H2,19,23)(H2,20,21,24)
• InChIKey: LLRKMVFKGZPTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide
• Synonyms: 1-[3-({[(5-methoxy-2-methylphenyl)amino]carbonyl}amino)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.346963
• LogD (pH = 7.4): -0.7105077
• Log P: 0.80160916
• Molar Refractivity: 99.0874 cm^3
• Polarizability: 37.377296 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -2.98
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7