N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 678066
• Molecular Formular: C26H27ClN4O2S
• Molecular Mass: 495.03618
• Monoisotopic Mass: 494.1543248
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C26H27ClN4O2S/c1-30(26(32)25-7-4-14-33-25)24(16-20-5-2-3-6-21(20)27)19-10-12-31(13-11-19)17-18-8-9-22-23(15-18)29-34-28-22/h2-9,14-15,19,24H,10-13,16-17H2,1H3
• InChIKey: KXHAVNUPZHIRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide
• Synonyms: N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(2-chlorophenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9960682
• LogD (pH = 7.4): 4.745667
• Log P: 5.36394
• Molar Refractivity: 136.5274 cm^3
• Polarizability: 52.917473 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.67
• LOG S: -4.75
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7