N-(1-cycloheptylpiperidin-3-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 860903
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c27-21(13-15-26-20-12-6-5-11-19(20)24-22(26)28)23-17-8-7-14-25(16-17)18-9-3-1-2-4-10-18/h5-6,11-12,17-18H,1-4,7-10,13-16H2,(H,23,27)(H,24,28)
• InChIKey: RDLUEBHYQQPZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34495494
• LogD (pH = 7.4): 0.9080056
• Log P: 3.0501864
• Molar Refractivity: 111.4591 cm^3
• Polarizability: 42.660152 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.38
• LOG S: -4.31
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5