(2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

• ChemBase ID: 319896
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(ncc1)C1CCN(c2nccc(c2)CO)CC1)Cc1cnccc1
• Canonical SMILES: OCc1ccnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-15-16-3-7-22-19(12-16)24-9-4-18(5-10-24)20-23-8-11-25(20)14-17-2-1-6-21-13-17/h1-3,6-8,11-13,18,26H,4-5,9-10,14-15H2
• InChIKey: UDGQCDRDUDFFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• IUPAC Traditional name: (2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• Synonyms: (2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20900506
• LogD (pH = 7.4): 1.5318787
• Log P: 1.6954987
• Molar Refractivity: 102.0032 cm^3
• Polarizability: 38.288685 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -1.83
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5