N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 791895
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-18(23-16-4-5-16)13-25-10-6-17(7-11-25)24-20(27)15-3-1-2-14(12-15)19-21-8-9-22-19/h1-3,8-9,12,16-17H,4-7,10-11,13H2,(H,21,22)(H,23,26)(H,24,27)
• InChIKey: PITFNUKEHGSRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621012
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9821632
• LogD (pH = 7.4): 0.11679708
• Log P: 0.34094983
• Molar Refractivity: 113.5553 cm^3
• Polarizability: 39.93324 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.66
• LOG S: -2.44
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6