1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase ID: 488391
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)C2(CC2)N)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H24N4O/c17-16(5-6-16)15(21)20-8-1-2-13(11-20)14-18-7-9-19(14)10-12-3-4-12/h7,9,12-13H,1-6,8,10-11,17H2
• InChIKey: SVCMWNWSXJLIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• Synonyms: 1-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6259975
• LogD (pH = 7.4): -0.32807365
• Log P: 0.62110335
• Molar Refractivity: 80.7464 cm^3
• Polarizability: 31.551743 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.08
• LOG S: -2.54
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4