3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 709140
• Molecular Formular: C22H25ClN4O2S
• Molecular Mass: 444.9775
• Monoisotopic Mass: 444.13867474
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-29-21-8-6-17(23)12-20(21)24-22(28)9-5-15-3-2-10-27(13-15)14-16-4-7-18-19(11-16)26-30-25-18/h4,6-8,11-12,15H,2-3,5,9-10,13-14H2,1H3,(H,24,28)
• InChIKey: MTNBVOZYQAWOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-(5-chloro-2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1921406
• LogD (pH = 7.4): 3.9623048
• Log P: 4.7231812
• Molar Refractivity: 122.1094 cm^3
• Polarizability: 47.33233 Å^3
• Polar Surface Area: 67.35 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: 4.39
• LOG S: -5.11
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6