1-(propan-2-yl)-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 498507
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: CC(n1c(CN2CCN(CC2)C2CCSCC2)nc2c1cccc2)C
• InChI: InChI=1S/C20H30N4S/c1-16(2)24-19-6-4-3-5-18(19)21-20(24)15-22-9-11-23(12-10-22)17-7-13-25-14-8-17/h3-6,16-17H,7-15H2,1-2H3
• InChIKey: NVSYUEJGSVTHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-isopropyl-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-isopropyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1295333
• LogD (pH = 7.4): 1.6184316
• Log P: 2.970906
• Molar Refractivity: 107.4055 cm^3
• Polarizability: 43.21514 Å^3
• Polar Surface Area: 24.3 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: 3.61
• LOG S: -3.89
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4