1-(1,3-benzothiazol-2-yl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 480150
• Molecular Formular: C24H27N5OS
• Molecular Mass: 433.56908
• Monoisotopic Mass: 433.19363151
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N5OS/c1-30-22-10-9-18(14-19(22)16-29-13-5-11-26-29)15-25-20-6-4-12-28(17-20)24-27-21-7-2-3-8-23(21)31-24/h2-3,5,7-11,13-14,20,25H,4,6,12,15-17H2,1H3
• InChIKey: CLMICEWLGAGSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.600682
• LogD (pH = 7.4): 2.8860667
• Log P: 4.726062
• Molar Refractivity: 135.558 cm^3
• Polarizability: 48.874557 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -6.04
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6