1-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 852465
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N3/c1-16-6-2-3-8-18(16)21-11-5-10-20(12-13-21)15-17-7-4-9-19-14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: ZQNPWNCQAAQZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12975244
• LogD (pH = 7.4): 1.8809022
• Log P: 3.0085912
• Molar Refractivity: 88.899 cm^3
• Polarizability: 33.815125 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -1.12
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3