methyl N-[1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 594057
• Molecular Formular: C18H31N5O3
• Molecular Mass: 365.47044
• Monoisotopic Mass: 365.24268988
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C(NC(=O)OC)C)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C18H31N5O3/c1-14(20-18(25)26-4)17(24)23-11-6-15(7-12-23)16-19-8-13-22(16)10-5-9-21(2)3/h8,13-15H,5-7,9-12H2,1-4H3,(H,20,25)
• InChIKey: UOBPSWZGSKOOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: methyl N-[1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate
• Synonyms: methyl [2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-1-methyl-2-oxoethyl]carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0205665
• LogD (pH = 7.4): -2.1951728
• Log P: 0.076413155
• Molar Refractivity: 100.1532 cm^3
• Polarizability: 38.623394 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.21
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8