2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 463622
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: n1c(sc2c1CCCC2)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N4S/c1-2-7-18-17(6-1)21-19(24-18)15-23-10-4-9-22(11-12-23)14-16-5-3-8-20-13-16/h3,5,8,13H,1-2,4,6-7,9-12,14-15H2
• InChIKey: LGKWMHOTXZYEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.046139535
• LogD (pH = 7.4): 1.7387444
• Log P: 2.5190914
• Molar Refractivity: 99.5038 cm^3
• Polarizability: 38.482254 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -2.0
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4