N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 640906
• Molecular Formular: C26H39N5O
• Molecular Mass: 437.62076
• Monoisotopic Mass: 437.31546089
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1nccn1c1cccc(c1)C)C
• InChI: InChI=1S/C26H39N5O/c1-21-6-4-8-24(18-21)31-17-13-27-25(31)20-30-14-5-7-22(19-30)9-10-26(32)29(3)23-11-15-28(2)16-12-23/h4,6,8,13,17-18,22-23H,5,7,9-12,14-16,19-20H2,1-3H3
• InChIKey: HASHDAHYTBHTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: N-methyl-3-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1850595
• LogD (pH = 7.4): 1.1613196
• Log P: 2.715845
• Molar Refractivity: 141.465 cm^3
• Polarizability: 51.470264 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -2.7
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7