3-(1H-1,3-benzodiazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 540520
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1cn(c2c1cccc2)CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCn1cnc2c1cccc2
• InChI: InChI=1S/C24H28N4O/c29-24(11-13-28-17-25-22-9-3-4-10-23(22)28)26-20-8-5-12-27(16-20)21-14-18-6-1-2-7-19(18)15-21/h1-4,6-7,9-10,17,20-21H,5,8,11-16H2,(H,26,29)
• InChIKey: JXYUNFGAPRHFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15850689
• LogD (pH = 7.4): 1.8257542
• Log P: 3.2119086
• Molar Refractivity: 114.9458 cm^3
• Polarizability: 45.654377 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5