N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 630220
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCn2cncc2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C20H27N5O/c26-20(16-4-5-16)23-18-2-1-3-19(14-18)25-10-6-17(7-11-25)22-9-13-24-12-8-21-15-24/h1-3,8,12,14-17,22H,4-7,9-11,13H2,(H,23,26)
• InChIKey: UUWKSWGTDKUPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0419428
• LogD (pH = 7.4): -0.8768431
• Log P: 1.6494814
• Molar Refractivity: 104.8457 cm^3
• Polarizability: 39.31778 Å^3
• Polar Surface Area: 62.19 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: 1.07
• LOG S: -4.21
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7