3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 675986
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H28N4O2S/c25-20(21-13-17-2-1-11-26-17)6-4-15-7-9-24(10-8-15)14-16-3-5-18-19(12-16)23-27-22-18/h3,5,12,15,17H,1-2,4,6-11,13-14H2,(H,21,25)
• InChIKey: BVSKVKWBPZOLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.714519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06641229
• LogD (pH = 7.4): 1.7074269
• Log P: 2.599875
• Molar Refractivity: 107.6147 cm^3
• Polarizability: 42.539623 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: 2.6
• LOG S: -3.31
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7