4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 743965
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-20(11-13-6-3-2-4-7-13)14-8-5-9-21(12-14)16(22)15-10-18-17(23)19-15/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H2,18,19,23)
• InChIKey: POGIFTILQOYPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• Synonyms: 4-({3-[benzyl(methyl)amino]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.25545466
• Log P: 0.6999007
• Molar Refractivity: 89.1084 cm^3
• Polarizability: 33.96654 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.279417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9420246

供应商提供(Chembridge)

• Log P: 2.19
• LOG S: -3.36
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2