3-{1-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 714612
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc2c(n1CCCC)cccc2)CN1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCCCn1c(CN2CCCC(C2)CCC(=O)N)nc2c1cccc2
• InChI: InChI=1S/C20H30N4O/c1-2-3-13-24-18-9-5-4-8-17(18)22-20(24)15-23-12-6-7-16(14-23)10-11-19(21)25/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,21,25)
• InChIKey: DAUNHYZZASOIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[(1-butyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(1-butyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.428986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6315947
• LogD (pH = 7.4): 2.3310292
• Log P: 2.7989342
• Molar Refractivity: 100.9117 cm^3
• Polarizability: 40.533386 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.69
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8