1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane

• ChemBase ID: 485587
• Molecular Formular: C24H33N3
• Molecular Mass: 363.53892
• Monoisotopic Mass: 363.26744807
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(N2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H33N3/c1-20-7-3-4-10-24(20)21-8-5-9-23(19-21)27-15-11-22(12-16-27)26-14-6-13-25(2)17-18-26/h3-5,7-10,19,22H,6,11-18H2,1-2H3
• InChIKey: RADGXRWYCKFCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane
• Synonyms: 1-methyl-4-[1-(2'-methylbiphenyl-3-yl)piperidin-4-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6950128
• Log P: 4.175822
• Molar Refractivity: 117.0306 cm^3
• Polarizability: 46.18314 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43653738

供应商提供(Chembridge)

• Log P: 3.97
• LOG S: -4.23
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0