4-{3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 789772
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)9-8-17-5-3-7-19(13-17)20(25)24-11-4-6-18(15-24)14-23-12-10-22-16-23/h3,5,7,10,12-13,16,18,26H,4,6,8-9,11,14-15H2,1-2H3
• InChIKey: XWJAVODLRDJVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8189266
• LogD (pH = 7.4): 2.283138
• Log P: 2.351516
• Molar Refractivity: 104.2504 cm^3
• Polarizability: 39.636345 Å^3
• Polar Surface Area: 58.36 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: 1.09
• LOG S: -2.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6