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

• ChemBase ID: 442144
• Molecular Formular: C26H44N4O2
• Molecular Mass: 444.65316
• Monoisotopic Mass: 444.34642667
• SMILES: N1([C@H]2[C@@H](CN(CC(CN3CCOCC3)(C)C)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C26H44N4O2/c1-26(2,21-28-16-18-32-19-17-28)22-29-11-9-24(25(31)20-29)30-14-12-27(13-15-30)10-8-23-6-4-3-5-7-23/h3-7,24-25,31H,8-22H2,1-2H3/t24-,25-/m1/s1
• InChIKey: IPENFWJDWFSHAD-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4182544
• LogD (pH = 7.4): -0.69005334
• Log P: 2.2187138
• Molar Refractivity: 132.6723 cm^3
• Polarizability: 52.332703 Å^3
• Polar Surface Area: 42.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: 0.62
• Polar Surface Area: 42.42 Å^2
• Rotatable Bonds: 8