1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 553790
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: N1(Cc2ccncc2)CCN(CC2CC=CCC2)CCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3/c1-2-5-17(6-3-1)15-20-11-4-12-21(14-13-20)16-18-7-9-19-10-8-18/h1-2,7-10,17H,3-6,11-16H2
• InChIKey: GGTOXXREXJINNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.244465
• LogD (pH = 7.4): -0.3881703
• Log P: 2.356411
• Molar Refractivity: 90.2209 cm^3
• Polarizability: 34.76658 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -1.01