1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase ID: 817741
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ccc(cn1)Cn1cncc1)O)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)11-18(24)17-5-8-23(9-6-17)19-4-3-16(12-21-19)13-22-10-7-20-14-22/h3-4,7,10,12,14-15,17-18,24H,5-6,8-9,11,13H2,1-2H3
• InChIKey: NATRRGOYEQGDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3138605
• LogD (pH = 7.4): 2.6275818
• Log P: 2.7370994
• Molar Refractivity: 97.742 cm^3
• Polarizability: 37.042507 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.1
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6