N-{1-ethyl-7-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 360402
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: c1(n(c2c(C(=O)N3CCC(CC3)C(O)CC)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)C(CC)O)CC)c1cccnc1
• InChI: InChI=1S/C26H33N5O4/c1-4-22(32)17-8-11-30(12-9-17)26(34)20-13-19(28-23(33)16-35-3)14-21-24(20)31(5-2)25(29-21)18-7-6-10-27-15-18/h6-7,10,13-15,17,22,32H,4-5,8-9,11-12,16H2,1-3H3,(H,28,33)
• InChIKey: XFBNKQILZLLSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-ethyl-7-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-ethyl-7-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-[1-ethyl-7-{[4-(1-hydroxypropyl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7005613
• LogD (pH = 7.4): 1.7260855
• Log P: 1.7264248
• Molar Refractivity: 145.2318 cm^3
• Polarizability: 52.492783 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.43
• LOG S: -5.37
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5