(4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 648294
• Molecular Formular: C19H32N2OS
• Molecular Mass: 336.53518
• Monoisotopic Mass: 336.22353465
• SMILES: C1([C@](CCN(C1)Cc1scc(c1)CN1CCCCC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H32N2OS/c1-18(2)15-21(10-7-19(18,3)22)13-17-11-16(14-23-17)12-20-8-5-4-6-9-20/h11,14,22H,4-10,12-13,15H2,1-3H3/t19-/m0/s1
• InChIKey: FGRFSMJVTRQYPB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5199263
• LogD (pH = 7.4): 0.8532349
• Log P: 3.1895983
• Molar Refractivity: 99.2971 cm^3
• Polarizability: 38.81459 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -2.95
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4