N-[1-ethyl-7-(3-methoxypiperidine-1-carbonyl)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase ID: 352905
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c1(n(c2c(C(=O)N3CC(OC)CCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)OC)CC)c1cccnc1
• InChI: InChI=1S/C24H29N5O4/c1-4-29-22-19(24(31)28-10-6-8-18(14-28)33-3)11-17(26-21(30)15-32-2)12-20(22)27-23(29)16-7-5-9-25-13-16/h5,7,9,11-13,18H,4,6,8,10,14-15H2,1-3H3,(H,26,30)
• InChIKey: BUZWHESBUUXTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.401445
• LogD (pH = 7.4): 1.4269176
• Log P: 1.4272561
• Molar Refractivity: 136.0014 cm^3
• Polarizability: 48.883945 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -4.45
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4