3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 817717
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H29N5OS/c1-27(14-11-20-6-2-3-12-24-20)23(29)10-8-18-5-4-13-28(16-18)17-19-7-9-21-22(15-19)26-30-25-21/h2-3,6-7,9,12,15,18H,4-5,8,10-11,13-14,16-17H2,1H3
• InChIKey: JDCDWEDQQHQOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.73318607
• LogD (pH = 7.4): 2.5467443
• Log P: 3.308201
• Molar Refractivity: 120.8126 cm^3
• Polarizability: 47.59094 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.65
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8