1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 476059
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)C(c1nccn1C)O)c([nH]2)C
• InChI: InChI=1S/C23H30N4O2/c1-14-11-15(2)21-19(12-14)18(16(3)25-21)13-20(28)27-8-5-17(6-9-27)22(29)23-24-7-10-26(23)4/h7,10-12,17,22,25,29H,5-6,8-9,13H2,1-4H3
• InChIKey: GUOXIUJKOBZUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.328536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.107141
• LogD (pH = 7.4): 2.4620025
• Log P: 2.470032
• Molar Refractivity: 115.3785 cm^3
• Polarizability: 44.818172 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.23
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4