1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 435354
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: N1(c2cnccc2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H26N4S/c1-2-9-21(8-1)15-18-5-6-19(24-18)16-22-10-12-23(13-11-22)17-4-3-7-20-14-17/h3-7,14H,1-2,8-13,15-16H2
• InChIKey: LSQDUZYZHQMTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-(pyridin-3-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-(3-pyridinyl)-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.159044
• LogD (pH = 7.4): 0.99332637
• Log P: 2.827725
• Molar Refractivity: 101.7501 cm^3
• Polarizability: 38.826073 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -2.3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5