3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide

• ChemBase ID: 700478
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(Nc1cc(NC(=O)CCC2CN(CCC2)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-6-3-8-19(14-17)23(28)25-21-10-4-9-20(15-21)24-22(27)12-11-18-7-5-13-26(2)16-18/h3-4,6,8-10,14-15,18H,5,7,11-13,16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: UPENFYTZVNVBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: 3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide
• Synonyms: 3-methyl-N-(3-{[3-(1-methylpiperidin-3-yl)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77033186
• LogD (pH = 7.4): 2.3193953
• Log P: 4.014012
• Molar Refractivity: 116.3211 cm^3
• Polarizability: 43.27444 Å^3
• Polar Surface Area: 61.44 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: 3.37
• LOG S: -4.85
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6