6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 432219
• Molecular Formular: C21H24FN3O
• Molecular Mass: 353.4331632
• Monoisotopic Mass: 353.19034062
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cc2c(cc1)CNCC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C21H24FN3O/c22-20-3-1-2-16(12-20)15-24-8-10-25(11-9-24)21(26)18-4-5-19-14-23-7-6-17(19)13-18/h1-5,12-13,23H,6-11,14-15H2
• InChIKey: HIKJFWSEYRFJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2894883
• LogD (pH = 7.4): 0.84056133
• Log P: 2.5837703
• Molar Refractivity: 102.3665 cm^3
• Polarizability: 38.644558 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3