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

• ChemBase ID: 523582
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H30N4O/c1-2-7-17(6-1)12-21-23-13-19(24-21)14-25-11-5-9-20(15-25)26-16-18-8-3-4-10-22-18/h3-4,8,10,13,17,20H,1-2,5-7,9,11-12,14-16H2,(H,23,24)
• InChIKey: KZUMABZKWMASDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1960616
• LogD (pH = 7.4): 2.6241035
• Log P: 2.8651059
• Molar Refractivity: 102.8385 cm^3
• Polarizability: 40.457954 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -1.11
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7