1-[5-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 565255
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: n1cn(cc1)CCNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCn1cncc1
• InChI: InChI=1S/C21H32N4O3/c1-27-20-6-5-18(14-22-7-11-25-12-8-23-17-25)13-21(20)28-16-19(26)15-24-9-3-2-4-10-24/h5-6,8,12-13,17,19,22,26H,2-4,7,9-11,14-16H2,1H3
• InChIKey: RQHMYKFGSTTYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-({[2-(imidazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[5-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.101528
• LogD (pH = 7.4): -1.56307
• Log P: 1.3618548
• Molar Refractivity: 110.2965 cm^3
• Polarizability: 43.04891 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.58
• LOG S: -2.23
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10