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

• ChemBase ID: 633646
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)CCC(=O)NCC2CCCO2)nc2c1cccc2
• InChI: InChI=1S/C23H34N4O2/c1-2-27-21-8-4-3-7-20(21)25-22(27)17-26-13-11-18(12-14-26)9-10-23(28)24-16-19-6-5-15-29-19/h3-4,7-8,18-19H,2,5-6,9-17H2,1H3,(H,24,28)
• InChIKey: IXNJTZBZPJXDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.014416732
• LogD (pH = 7.4): 1.7644317
• Log P: 2.3961544
• Molar Refractivity: 115.0151 cm^3
• Polarizability: 46.004753 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7