N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase ID: 464701
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(CC(CNC(=O)Cc2ccc(NC(=O)CCC)cc2)CCC1)CCO
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCC1CCCN(C1)CCO
• InChI: InChI=1S/C20H31N3O3/c1-2-4-19(25)22-18-8-6-16(7-9-18)13-20(26)21-14-17-5-3-10-23(15-17)11-12-24/h6-9,17,24H,2-5,10-15H2,1H3,(H,21,26)(H,22,25)
• InChIKey: XMHDNOAJLSGQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC Traditional name: N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide
• Synonyms: N-{4-[2-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}amino)-2-oxoethyl]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156014
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8179657
• LogD (pH = 7.4): -0.13207251
• Log P: 1.2494041
• Molar Refractivity: 104.638 cm^3
• Polarizability: 39.93021 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.47
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 9