1-[(3,4-dichlorophenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 723756
• Molecular Formular: C18H21Cl2N3
• Molecular Mass: 350.28544
• Monoisotopic Mass: 349.11125305
• SMILES: N1(Cc2cc(c(cc2)Cl)Cl)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Clc1ccc(cc1Cl)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H21Cl2N3/c19-17-3-2-16(12-18(17)20)14-23-9-1-8-22(10-11-23)13-15-4-6-21-7-5-15/h2-7,12H,1,8-11,13-14H2
• InChIKey: FMBDKITXFMKLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(3,4-dichlorobenzyl)-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61565834
• LogD (pH = 7.4): 2.3693316
• Log P: 3.536612
• Molar Refractivity: 97.5815 cm^3
• Polarizability: 37.98782 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -1.77
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4