(3R,4R)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 674100
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)COCC)O)CCN(CC1)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-4-27-16-18-13-17(5-6-21(18)26-3)14-23-8-7-19(20(25)15-23)24-11-9-22(2)10-12-24/h5-6,13,19-20,25H,4,7-12,14-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: BOASSXIZYXTXDV-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6499796
• LogD (pH = 7.4): -0.37188256
• Log P: 1.173187
• Molar Refractivity: 109.9779 cm^3
• Polarizability: 43.052895 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -0.53
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 4