2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 459848
• Molecular Formular: C28H37N5O2
• Molecular Mass: 475.62568
• Monoisotopic Mass: 475.29472545
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N5O2/c1-5-26(34)29-22-16-23(28(35)31(3)18-21-13-10-14-33(6-2)19-21)27-24(17-22)30-25(32(27)4)15-20-11-8-7-9-12-20/h7-9,11-12,16-17,21H,5-6,10,13-15,18-19H2,1-4H3,(H,29,34)
• InChIKey: BCNPCGPJXDXTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,3-dimethyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(1-ethyl-3-piperidinyl)methyl]-N,1-dimethyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19963506
• LogD (pH = 7.4): 1.8268296
• Log P: 3.562595
• Molar Refractivity: 142.3084 cm^3
• Polarizability: 54.704514 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.34
• LOG S: -5.45
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6