(1r,4r)-4-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 621374
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H36N2O4/c1-27-21-10-5-17(14-23-18-6-8-19(25)9-7-18)13-22(21)28-16-20(26)15-24-11-3-2-4-12-24/h5,10,13,18-20,23,25-26H,2-4,6-9,11-12,14-16H2,1H3/t18-,19-,20?
• InChIKey: GSEQLNOCRSHCAK-ORXZLVCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051017
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.344059
• LogD (pH = 7.4): -1.5959212
• Log P: 1.8674798
• Molar Refractivity: 111.0397 cm^3
• Polarizability: 43.97725 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.59
• LOG S: -2.37
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 8