(3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 450468
• Molecular Formular: C20H24N2OS
• Molecular Mass: 340.48236
• Monoisotopic Mass: 340.1609344
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1ccsc1[C@@H]1CCN(C[C@H]1O)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N2OS/c1-14-8-10-24-20(14)17-7-9-22(13-19(17)23)12-16-11-15-5-3-4-6-18(15)21(16)2/h3-6,8,10-11,17,19,23H,7,9,12-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: XKVCYPSJXZJVRO-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0333972
• LogD (pH = 7.4): 2.79388
• Log P: 3.8576238
• Molar Refractivity: 100.5178 cm^3
• Polarizability: 39.70039 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.02
• LOG S: -4.11
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 3