[2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase ID: 736528
• Molecular Formular: C18H24N2OS
• Molecular Mass: 316.46096
• Monoisotopic Mass: 316.1609344
• SMILES: s1c(ccc1C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2OS/c1-15-6-7-18(22-15)13-20-10-8-19(9-11-20)12-16-4-2-3-5-17(16)14-21/h2-7,21H,8-14H2,1H3
• InChIKey: KIYOQPKSQLBPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-({4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[(5-methyl-2-thienyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59393084
• LogD (pH = 7.4): 2.3676717
• Log P: 3.2776277
• Molar Refractivity: 94.0255 cm^3
• Polarizability: 36.163933 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -1.85
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5