N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 408846
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H34N4O3/c1-4-5-8-22-24-14-19(26-22)16-27-9-6-7-17(15-27)13-25-23(28)18-10-20(29-2)12-21(11-18)30-3/h10-12,14,17H,4-9,13,15-16H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: ZEYWKYKRXYZCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7270639
• LogD (pH = 7.4): 2.2773423
• Log P: 2.661396
• Molar Refractivity: 118.4446 cm^3
• Polarizability: 45.580563 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.24
• LOG S: -4.79
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6