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

• ChemBase ID: 617935
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H30N4O/c1-18-6-5-7-20(16-18)25-24(29)11-10-19-12-14-28(15-13-19)17-23-26-21-8-3-4-9-22(21)27(23)2/h3-9,16,19H,10-15,17H2,1-2H3,(H,25,29)
• InChIKey: HLYMFQIYGWKXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8082509
• LogD (pH = 7.4): 3.5512176
• Log P: 4.151747
• Molar Refractivity: 118.6114 cm^3
• Polarizability: 46.37837 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -5.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6