1-[(3-fluorophenyl)methyl]-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 565112
• Molecular Formular: C21H28FN3S
• Molecular Mass: 373.5305232
• Monoisotopic Mass: 373.19879713
• SMILES: c1(cc(sc1)CN1CCN(Cc2cc(F)ccc2)CC1)CN1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H28FN3S/c22-20-5-3-4-18(12-20)14-24-8-10-25(11-9-24)16-21-13-19(17-26-21)15-23-6-1-2-7-23/h3-5,12-13,17H,1-2,6-11,14-16H2
• InChIKey: DDBHDLORJAXBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1710616
• LogD (pH = 7.4): 2.1160934
• Log P: 3.8890128
• Molar Refractivity: 108.4534 cm^3
• Polarizability: 41.59322 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -2.75
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6