{1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 592237
• Molecular Formular: C14H22ClNO2S
• Molecular Mass: 303.84798
• Monoisotopic Mass: 303.10597763
• SMILES: s1c(ccc1CN1CC(CO)(CCC1)CCOC)Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H22ClNO2S/c1-18-8-6-14(11-17)5-2-7-16(10-14)9-12-3-4-13(15)19-12/h3-4,17H,2,5-11H2,1H3
• InChIKey: RXHLPQSAUIZGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(5-chloro-2-thienyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2673599
• LogD (pH = 7.4): 2.0020242
• Log P: 2.5611498
• Molar Refractivity: 79.5226 cm^3
• Polarizability: 31.45189 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -2.03
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6