3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 526297
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC1CCCN(C1)CCc1ccccc1)cccc2
• InChI: InChI=1S/C24H30N4O2/c29-18-23-26-21-10-4-5-11-22(21)28(23)16-13-24(30)25-20-9-6-14-27(17-20)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,29H,6,9,12-18H2,(H,25,30)
• InChIKey: RZAMGTJVVYLRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48328227
• LogD (pH = 7.4): 1.3219684
• Log P: 2.4180696
• Molar Refractivity: 118.1089 cm^3
• Polarizability: 47.06135 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -4.02
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8