(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-ol

• ChemBase ID: 410743
• Molecular Formular: C24H39FN4O2
• Molecular Mass: 434.5904632
• Monoisotopic Mass: 434.30570473
• SMILES: N1([C@H]2[C@@H](CN(CC(CN3CCOCC3)(C)C)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C24H39FN4O2/c1-24(2,18-26-13-15-31-16-14-26)19-27-8-7-22(23(30)17-27)29-11-9-28(10-12-29)21-6-4-3-5-20(21)25/h3-6,22-23,30H,7-19H2,1-2H3/t22-,23-/m1/s1
• InChIKey: FYZRPMZFJHEGDI-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5022826
• LogD (pH = 7.4): 0.15939981
• Log P: 2.2394016
• Molar Refractivity: 124.0196 cm^3
• Polarizability: 47.976215 Å^3
• Polar Surface Area: 42.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -0.54
• Polar Surface Area: 42.42 Å^2
• Rotatable Bonds: 6