N-{2-benzyl-7-[3-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}propanamide

• ChemBase ID: 652352
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-4-24(31)27-20-14-21(26(32)30-12-8-11-19(16-30)17-33-3)25-22(15-20)28-23(29(25)2)13-18-9-6-5-7-10-18/h5-7,9-10,14-15,19H,4,8,11-13,16-17H2,1-3H3,(H,27,31)
• InChIKey: WOMWVVWFTWEQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0359912
• LogD (pH = 7.4): 3.1386714
• Log P: 3.1401668
• Molar Refractivity: 130.5842 cm^3
• Polarizability: 50.17311 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -6.14
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5