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

• ChemBase ID: 555759
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(n(ccn1)CC)CNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: CCn1ccnc1CNCc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C21H32N4O2/c1-2-25-13-10-23-21(25)15-22-14-18-8-4-5-9-20(18)27-17-19(26)16-24-11-6-3-7-12-24/h4-5,8-10,13,19,22,26H,2-3,6-7,11-12,14-17H2,1H3
• InChIKey: VLZVQXMWOZXLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5249202
• LogD (pH = 7.4): 0.3427442
• Log P: 1.8722527
• Molar Refractivity: 108.4325 cm^3
• Polarizability: 42.370907 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -1.99
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9