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

• ChemBase ID: 559256
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(C2CN(C(=O)NCc3c(C)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C22H33N5O/c1-18-8-4-5-9-19(18)16-24-22(28)27-13-6-10-20(17-27)21-23-11-15-26(21)14-7-12-25(2)3/h4-5,8-9,11,15,20H,6-7,10,12-14,16-17H2,1-3H3,(H,24,28)
• InChIKey: SWUKGIUMPPTHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.805696
• LogD (pH = 7.4): 0.0077254213
• Log P: 2.2775736
• Molar Refractivity: 114.3054 cm^3
• Polarizability: 43.65946 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.94
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7