(3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 526244
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H31N3O2S/c1-21-9-11-22(12-10-21)16-7-8-23(14-17(16)24)20(25)19-13-15-5-3-2-4-6-18(15)26-19/h13,16-17,24H,2-12,14H2,1H3/t16-,17-/m1/s1
• InChIKey: XEOWKAWXNOMIRG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29326415
• LogD (pH = 7.4): 1.4804791
• Log P: 2.397013
• Molar Refractivity: 106.4393 cm^3
• Polarizability: 40.783604 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.33
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2