(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase ID: 566199
• Molecular Formular: C19H33N3O2
• Molecular Mass: 335.48422
• Monoisotopic Mass: 335.25727731
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H33N3O2/c1-24-10-8-19(15-23)7-4-9-22(14-19)13-17-12-20-18(21-17)11-16-5-2-3-6-16/h12,16,23H,2-11,13-15H2,1H3,(H,20,21)
• InChIKey: UWIUQWSGKOVIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• Synonyms: [1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14490823
• LogD (pH = 7.4): 1.4213865
• Log P: 1.8218294
• Molar Refractivity: 96.7176 cm^3
• Polarizability: 37.90642 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.51
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8