(3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 717265
• Molecular Formular: C13H22N2OS
• Molecular Mass: 254.39158
• Monoisotopic Mass: 254.14528433
• SMILES: [C@H]1(CN(CC[C@H]1O)C)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cscc1)C[C@@H]1CN(C)CC[C@H]1O
• InChI: InChI=1S/C13H22N2OS/c1-14-5-3-13(16)12(8-14)9-15(2)7-11-4-6-17-10-11/h4,6,10,12-13,16H,3,5,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: POQYGPCOMYOBTA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-1-methyl-3-{[methyl(3-thienylmethyl)amino]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7244346
• LogD (pH = 7.4): -0.9493261
• Log P: 1.0256147
• Molar Refractivity: 73.1419 cm^3
• Polarizability: 28.490042 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: 1.56
• LOG S: -0.5
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4