3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase ID: 609386
• Molecular Formular: C21H22ClFN4O2
• Molecular Mass: 416.8763832
• Monoisotopic Mass: 416.14153186
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H22ClFN4O2/c22-17-12-16(3-4-18(17)23)24-21(28)6-2-14-7-9-27(10-8-14)13-15-1-5-19-20(11-15)26-29-25-19/h1,3-5,11-12,14H,2,6-10,13H2,(H,24,28)
• InChIKey: PVWLJCVFRCPONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-N-(3-chloro-4-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0812973
• LogD (pH = 7.4): 2.7654927
• Log P: 4.1519947
• Molar Refractivity: 111.534 cm^3
• Polarizability: 42.701645 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -4.91
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6