1-(2-methylphenyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepane

• ChemBase ID: 697466
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-21-8-3-4-9-24(21)27-16-7-17-28(19-18-27)25(29)23-12-10-22(11-13-23)20-26-14-5-2-6-15-26/h3-4,8-13H,2,5-7,14-20H2,1H3
• InChIKey: VAYKYODVWGJJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-[4-(1-piperidinylmethyl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0761073
• LogD (pH = 7.4): 2.8192096
• Log P: 4.374622
• Molar Refractivity: 122.0697 cm^3
• Polarizability: 46.006824 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -4.69
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4