methyl N-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 622534
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CNC(=O)OC)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C16H27N5O3/c1-19(2)10-11-21-9-6-17-15(21)13-4-7-20(8-5-13)14(22)12-18-16(23)24-3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,23)
• InChIKey: UEPQXANBUKELRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.048446
• LogD (pH = 7.4): -2.0835123
• Log P: -0.5523108
• Molar Refractivity: 90.7939 cm^3
• Polarizability: 34.95548 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.83
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7