1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 862291
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)scc2c1CCCC2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H28N2O2S/c22-16-5-3-9-21(12-16)15-7-10-20(11-8-15)19(23)18-17-6-2-1-4-14(17)13-24-18/h13,15-16,22H,1-12H2
• InChIKey: WEHDSXWWGDVPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: 1'-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8101974
• LogD (pH = 7.4): 0.7328167
• Log P: 2.4386425
• Molar Refractivity: 98.2565 cm^3
• Polarizability: 37.412994 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.95
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2