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

• ChemBase ID: 444643
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(c2c(C(=O)N3CC(OC)CCC3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC
• InChI: InChI=1S/C25H30N4O4/c1-5-29-23-21(25(31)28-11-7-10-20(15-28)33-4)13-18(26-16(2)30)14-22(23)27-24(29)17-8-6-9-19(12-17)32-3/h6,8-9,12-14,20H,5,7,10-11,15H2,1-4H3,(H,26,30)
• InChIKey: UEYAINMBCMJKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(3-methoxyphenyl)-7-(3-methoxypiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-ethyl-2-(3-methoxyphenyl)-7-(3-methoxypiperidine-1-carbonyl)-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-{1-ethyl-2-(3-methoxyphenyl)-7-[(3-methoxy-1-piperidinyl)carbonyl]-1H-benzimidazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.642112
• LogD (pH = 7.4): 2.6611302
• Log P: 2.6613789
• Molar Refractivity: 138.1681 cm^3
• Polarizability: 49.75886 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.4
• LOG S: -5.33
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3