N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 643092
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)c1ncc[nH]1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]ccn1)Cc1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-19-5-2-3-7-22(19)18-28-13-8-20(9-14-28)16-29(17-21-6-4-10-25-15-21)24(30)23-26-11-12-27-23/h2-7,10-12,15,20H,8-9,13-14,16-18H2,1H3,(H,26,27)
• InChIKey: ONSLVKAKKFRHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.912837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60458577
• LogD (pH = 7.4): 0.9515784
• Log P: 2.318876
• Molar Refractivity: 119.7404 cm^3
• Polarizability: 45.56954 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -2.87
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7