(3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 854863
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: c1([C@H]2[C@@H](CN(CC2)C2CC=CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CC=CC1
• InChI: InChI=1S/C15H21NOS/c1-11-7-9-18-15(11)13-6-8-16(10-14(13)17)12-4-2-3-5-12/h2-3,7,9,12-14,17H,4-6,8,10H2,1H3/t13-,14-/m1/s1
• InChIKey: PXTSDSCFLBDLJD-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-cyclopent-3-en-1-yl-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30658785
• LogD (pH = 7.4): 1.296635
• Log P: 2.8834918
• Molar Refractivity: 77.5743 cm^3
• Polarizability: 29.515612 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -2.33
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2