N-[3-(1H-imidazol-1-yl)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 393435
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1cn(cc1)CCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCCn1cncc1
• InChI: InChI=1S/C18H24N4O/c23-18(21-9-2-11-22-12-10-20-14-22)16-6-4-15(5-7-16)17-3-1-8-19-13-17/h4-7,10,12,14,17,19H,1-3,8-9,11,13H2,(H,21,23)
• InChIKey: UWRXDUWNTXVKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.553755
• LogD (pH = 7.4): -1.3782917
• Log P: 1.1974674
• Molar Refractivity: 92.183 cm^3
• Polarizability: 35.01791 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.58
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6