3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide

• ChemBase ID: 750589
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(Nc1ccncc1)c1cc(CN2CC(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC(C1)Cn1cncc1)Nc1ccncc1
• InChI: InChI=1S/C22H25N5O/c28-22(25-21-6-8-23-9-7-21)20-5-1-3-18(13-20)14-26-11-2-4-19(15-26)16-27-12-10-24-17-27/h1,3,5-10,12-13,17,19H,2,4,11,14-16H2,(H,23,25,28)
• InChIKey: QALBDMYRZRWAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• Synonyms: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-pyridin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1890107
• LogD (pH = 7.4): 1.0751642
• Log P: 2.206101
• Molar Refractivity: 112.069 cm^3
• Polarizability: 42.051495 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6