N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)piperidine-1-carboxamide

• ChemBase ID: 716516
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)N2CC(N(C)C)CCC2)cc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-25(2)17-6-5-13-26(14-17)21(27)22-16-11-9-15(10-12-16)20-23-18-7-3-4-8-19(18)24-20/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: NSRIEROEFGCGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)piperidine-1-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(dimethylamino)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19370927
• LogD (pH = 7.4): 1.5903381
• Log P: 3.1200004
• Molar Refractivity: 118.6335 cm^3
• Polarizability: 42.81047 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -4.05
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3