(4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 461647
• Molecular Formular: C19H33N3O2
• Molecular Mass: 335.48422
• Monoisotopic Mass: 335.25727731
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H33N3O2/c1-18(2)13-22(9-8-19(18,23)14-24-3)12-16-11-20-17(21-16)10-15-6-4-5-7-15/h11,15,23H,4-10,12-14H2,1-3H3,(H,20,21)/t19-/m1/s1
• InChIKey: ZZNAORUIZNGFME-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1605154
• LogD (pH = 7.4): 1.6845195
• Log P: 2.0247722
• Molar Refractivity: 96.067 cm^3
• Polarizability: 37.90642 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -1.81
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6