1-(3-chlorothiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 687157
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H18ClN3OS/c17-14-4-11-22-15(14)16(21)20-8-1-7-19(9-10-20)12-13-2-5-18-6-3-13/h2-6,11H,1,7-10,12H2
• InChIKey: GGDGNXZHWPLUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorothiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-chlorothiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3-chloro-2-thienyl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7843739
• LogD (pH = 7.4): 2.0822065
• Log P: 2.2020442
• Molar Refractivity: 89.9957 cm^3
• Polarizability: 34.2884 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -2.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3