1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine

• ChemBase ID: 836594
• Molecular Formular: C19H27N3S
• Molecular Mass: 329.50278
• Monoisotopic Mass: 329.19256888
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H27N3S/c1-15-18(17-5-3-4-6-19(17)23-15)14-21-8-7-16(13-21)22-11-9-20(2)10-12-22/h3-6,16H,7-14H2,1-2H3
• InChIKey: JGZWMTGRNTVNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine
• IUPAC Traditional name: 1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine
• Synonyms: 1-methyl-4-{1-[(2-methyl-1-benzothien-3-yl)methyl]pyrrolidin-3-yl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3905213
• LogD (pH = 7.4): 0.32863498
• Log P: 3.2504942
• Molar Refractivity: 99.6329 cm^3
• Polarizability: 39.84454 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.15
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3