N-[2-benzyl-7-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-5-yl]propanamide

• ChemBase ID: 318356
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)O)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-3-22(30)25-17-14-19(24(31)28-11-9-18(29)10-12-28)23-20(15-17)26-21(27(23)2)13-16-7-5-4-6-8-16/h4-8,14-15,18,29H,3,9-13H2,1-2H3,(H,25,30)
• InChIKey: MELBFDDURRCMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-benzyl-7-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-5-yl]propanamide
• IUPAC Traditional name: N-[2-benzyl-7-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1,3-benzodiazol-5-yl]propanamide
• Synonyms: N-{2-benzyl-7-[(4-hydroxy-1-piperidinyl)carbonyl]-1-methyl-1H-benzimidazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.444759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8906785
• LogD (pH = 7.4): 1.993387
• Log P: 1.9948828
• Molar Refractivity: 121.1138 cm^3
• Polarizability: 46.41545 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -5.33
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4