3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 781811
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(C2CN(C(=O)Nc3ccccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)12-7-14-24-15-11-21-19(24)17-8-6-13-25(16-17)20(26)22-18-9-4-3-5-10-18/h3-5,9-11,15,17H,6-8,12-14,16H2,1-2H3,(H,22,26)
• InChIKey: KYZYHULCHDIKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-phenylpiperidine-1-carboxamide
• Synonyms: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0260217
• LogD (pH = 7.4): -0.2125997
• Log P: 2.0572474
• Molar Refractivity: 106.21 cm^3
• Polarizability: 40.041817 Å^3
• Polar Surface Area: 53.4 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: 1.47
• LOG S: -3.05
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6