1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase ID: 444372
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H27N5O/c1-2-7-20-11-6-18-15(20)13-19-10-5-17-14(12-19)16(22)21-8-3-4-9-21/h6,11,14,17H,2-5,7-10,12-13H2,1H3
• InChIKey: KRYMLXBKOLAFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)piperazine
• Synonyms: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.602297
• LogD (pH = 7.4): -0.39276662
• Log P: 0.17256364
• Molar Refractivity: 86.7937 cm^3
• Polarizability: 33.80481 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.57
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5