N-[(1-ethylpiperidin-3-yl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 359203
• Molecular Formular: C28H37N5O3
• Molecular Mass: 491.62508
• Monoisotopic Mass: 491.28964007
• SMILES: c1(C(=O)N(CC2CN(CCC2)CC)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCN(C1)CC)C)CCc1ccccc1
• InChI: InChI=1S/C28H37N5O3/c1-4-32-13-8-11-22(18-32)17-31(2)28(35)24-15-23(30-26(34)19-36-3)16-25-27(24)33(20-29-25)14-12-21-9-6-5-7-10-21/h5-7,9-10,15-16,20,22H,4,8,11-14,17-19H2,1-3H3,(H,30,34)
• InChIKey: QDWBIWAGSGGHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-[(1-ethyl-3-piperidinyl)methyl]-5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58229
• LogD (pH = 7.4): 1.0112486
• Log P: 2.7436671
• Molar Refractivity: 144.3399 cm^3
• Polarizability: 55.38941 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -4.56
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8