3-[(3R,4S)-4-(dimethylamino)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 694992
• Molecular Formular: C18H33N3OS
• Molecular Mass: 339.53912
• Monoisotopic Mass: 339.23443369
• SMILES: c1(cc(sc1)CN1C[C@H]([C@H](CC1)N(C)C)CCCO)CN(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C18H33N3OS/c1-19(2)11-15-10-17(23-14-15)13-21-8-7-18(20(3)4)16(12-21)6-5-9-22/h10,14,16,18,22H,5-9,11-13H2,1-4H3/t16-,18+/m1/s1
• InChIKey: IPTZRHKOBZLAPW-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.973367
• LogD (pH = 7.4): -2.2369964
• Log P: 1.7275091
• Molar Refractivity: 101.0315 cm^3
• Polarizability: 39.228607 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.59
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8