2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 529917
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H35N3O2/c1-17-4-3-5-21(12-17)23-8-6-20(7-9-23)24-14-18(19(15-24)16-26)13-22(2)10-11-25/h3-5,12,18-20,25-26H,6-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HTKIIVORYORXNK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1961565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.661081
• LogD (pH = 7.4): -2.2657409
• Log P: 0.98566103
• Molar Refractivity: 109.142 cm^3
• Polarizability: 41.85429 Å^3
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.15
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 7