(2,1,3-benzoxadiazol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase ID: 618826
• Molecular Formular: C23H29FN4O
• Molecular Mass: 396.5009632
• Monoisotopic Mass: 396.23253979
• SMILES: c12c(CN(CC3CN(CCc4cc(F)ccc4)CCC3)CC)cccc1non2
• Canonical SMILES: CCN(Cc1cccc2c1non2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O/c1-2-27(17-20-8-4-10-22-23(20)26-29-25-22)15-19-7-5-12-28(16-19)13-11-18-6-3-9-21(24)14-18/h3-4,6,8-10,14,19H,2,5,7,11-13,15-17H2,1H3
• InChIKey: JCCVJOBEIRLUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.93107945
• LogD (pH = 7.4): 1.5011808
• Log P: 4.306273
• Molar Refractivity: 115.1804 cm^3
• Polarizability: 44.720028 Å^3
• Polar Surface Area: 45.4 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: 4.87
• LOG S: -2.53
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7