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

• ChemBase ID: 749766
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H31N3O/c1-17(2)13-21(9-8-18(17,3)22)12-15-11-19-16(20-15)10-14-6-4-5-7-14/h11,14,22H,4-10,12-13H2,1-3H3,(H,19,20)/t18-/m0/s1
• InChIKey: QDMKULSTLGGSEO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39214203
• LogD (pH = 7.4): 1.9810637
• Log P: 2.4285557
• Molar Refractivity: 89.7721 cm^3
• Polarizability: 35.375275 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -2.06
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4