3-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpropanamide

• ChemBase ID: 529076
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCN1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H25N5O2/c17-14(22)11-21-9-6-18-16(21)12-2-1-7-20(10-12)8-5-15(23)19-13-3-4-13/h6,9,12-13H,1-5,7-8,10-11H2,(H2,17,22)(H,19,23)
• InChIKey: DOLKHUPYOWWVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{3-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.433637
• LogD (pH = 7.4): -2.4301207
• Log P: -0.8876154
• Molar Refractivity: 86.5434 cm^3
• Polarizability: 33.517586 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.39
• LOG S: -1.65
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7