N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 545640
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C23H27FN4O/c1-27(23(29)19-6-9-21-22(13-19)26-16-25-21)14-18-3-2-11-28(15-18)12-10-17-4-7-20(24)8-5-17/h4-9,13,16,18H,2-3,10-12,14-15H2,1H3,(H,25,26)
• InChIKey: SGIKHGXODGQXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.751474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04370123
• LogD (pH = 7.4): 1.6479772
• Log P: 3.2422962
• Molar Refractivity: 113.5946 cm^3
• Polarizability: 44.017403 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.69
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6