2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole

• ChemBase ID: 702229
• Molecular Formular: C20H19ClN2OS
• Molecular Mass: 370.89566
• Monoisotopic Mass: 370.09066192
• SMILES: n1c(sc2c1cccc2)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19ClN2OS/c21-16-7-3-5-14(11-16)20(24)15-6-4-10-23(12-15)13-19-22-17-8-1-2-9-18(17)25-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: UXJXWSYMCBOUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole
• Synonyms: [1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl](3-chlorophenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.343428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0732706
• LogD (pH = 7.4): 4.5258822
• Log P: 4.715337
• Molar Refractivity: 101.8482 cm^3
• Polarizability: 40.821995 Å^3
• Polar Surface Area: 33.2 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: 4.86
• LOG S: -4.15
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4