1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 696069
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(CN1CCC(C(=O)N)CC1)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-15-5-3-6-17(13-15)25-12-4-9-21(2)18(23)14-22-10-7-16(8-11-22)19(20)24/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H2,20,24)
• InChIKey: XZHCCEARBVJQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{methyl[3-(3-methylphenoxy)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.319801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3916439
• LogD (pH = 7.4): 0.31441832
• Log P: 0.79216105
• Molar Refractivity: 98.3512 cm^3
• Polarizability: 38.086346 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.8
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8