5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 355592
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c12c(nsn1)ccc(c2)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N3O2S/c1-25-17-6-2-4-15(11-17)20(24)16-5-3-9-23(13-16)12-14-7-8-18-19(10-14)22-26-21-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: BSYMMNSGRJAFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0188293
• LogD (pH = 7.4): 3.5980763
• Log P: 3.8838575
• Molar Refractivity: 103.5913 cm^3
• Polarizability: 40.640675 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.19
• LOG S: -2.64
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4