1-(1,3-benzothiazol-2-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]piperidin-4-amine

• ChemBase ID: 730448
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCC(NC(Cn2cncc2)CC)CC1
• Canonical SMILES: CCC(Cn1cncc1)NC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H25N5S/c1-2-15(13-23-12-9-20-14-23)21-16-7-10-24(11-8-16)19-22-17-5-3-4-6-18(17)25-19/h3-6,9,12,14-16,21H,2,7-8,10-11,13H2,1H3
• InChIKey: WKEUUFTWAWZXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-[1-(imidazol-1-yl)butan-2-yl]piperidin-4-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31041616
• LogD (pH = 7.4): 0.6774918
• Log P: 3.395548
• Molar Refractivity: 102.0703 cm^3
• Polarizability: 40.45589 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.97
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6