N-[1-benzyl-2-methyl-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 381686
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: n1(c2c(C(=O)N3CC(c4ccccc4)CCC3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C29H30N4O2/c1-20-30-27-17-25(31-21(2)34)16-26(28(27)33(20)18-22-10-5-3-6-11-22)29(35)32-15-9-14-24(19-32)23-12-7-4-8-13-23/h3-8,10-13,16-17,24H,9,14-15,18-19H2,1-2H3,(H,31,34)
• InChIKey: IOTYEACMUAHQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9994943
• LogD (pH = 7.4): 4.211965
• Log P: 4.215564
• Molar Refractivity: 139.3619 cm^3
• Polarizability: 53.575752 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -8.32
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5