(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 351179
• Molecular Formular: C18H21N3OS2
• Molecular Mass: 359.50884
• Monoisotopic Mass: 359.11260431
• SMILES: c1([C@H]2[C@@H](CN(Cc3sc(c4n[nH]cc4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N3OS2/c1-12-6-9-23-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(24-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: BJMRMVSDVRCJIP-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94980067
• LogD (pH = 7.4): 2.6926146
• Log P: 3.8620317
• Molar Refractivity: 99.7827 cm^3
• Polarizability: 39.137344 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -3.95
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4