N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase ID: 571872
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(Nc1cc(C(=O)NCC2CCN(CC2)CCCC)ccc1C)C1CC1
• Canonical SMILES: CCCCN1CCC(CC1)CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-4-11-25-12-9-17(10-13-25)15-23-21(26)19-6-5-16(2)20(14-19)24-22(27)18-7-8-18/h5-6,14,17-18H,3-4,7-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: KLZSWZJUFVXCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC Traditional name: N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• Synonyms: N-[(1-butylpiperidin-4-yl)methyl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.047987644
• LogD (pH = 7.4): 1.0181189
• Log P: 3.389796
• Molar Refractivity: 111.4792 cm^3
• Polarizability: 41.970695 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.16
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8