3-(3-ethoxypropanamido)-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase ID: 447248
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(c2c(NC(=O)CCOCC)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CCOCCC(=O)Nc1cc(ccc1N1CCCC(C1)C)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-3-24-10-8-17(22)20-15-11-14(18(19)23)6-7-16(15)21-9-4-5-13(2)12-21/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: KCTVYONBKZVAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxypropanamido)-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(3-ethoxypropanamido)-4-(3-methylpiperidin-1-yl)benzamide
• Synonyms: 3-[(3-ethoxypropanoyl)amino]-4-(3-methylpiperidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8030664
• LogD (pH = 7.4): 1.8046577
• Log P: 1.8046784
• Molar Refractivity: 96.943 cm^3
• Polarizability: 35.728527 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.7
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7