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

• ChemBase ID: 516722
• Molecular Formular: C24H29ClN4O
• Molecular Mass: 424.96626
• Monoisotopic Mass: 424.20298925
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)CCC(=O)Nc2ccccc2Cl)nc2c1cccc2
• InChI: InChI=1S/C24H29ClN4O/c1-2-29-22-10-6-5-9-21(22)26-23(29)17-28-15-13-18(14-16-28)11-12-24(30)27-20-8-4-3-7-19(20)25/h3-10,18H,2,11-17H2,1H3,(H,27,30)
• InChIKey: NKBIHUQBAQWXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.217441
• LogD (pH = 7.4): 3.967454
• Log P: 4.599179
• Molar Refractivity: 123.1236 cm^3
• Polarizability: 48.29489 Å^3
• Polar Surface Area: 50.16 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: 4.24
• LOG S: -5.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6