1-[4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 549867
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1(c(ncc1)C)CCCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCCn1ccnc1C
• InChI: InChI=1S/C22H34N4O2/c1-19-24-11-15-26(19)14-5-10-23-16-20-6-8-22(9-7-20)28-18-21(27)17-25-12-3-2-4-13-25/h6-9,11,15,21,23,27H,2-5,10,12-14,16-18H2,1H3
• InChIKey: QAADKHMLXWUBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[3-(2-methylimidazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.60625
• LogD (pH = 7.4): -2.2210753
• Log P: 1.7025505
• Molar Refractivity: 113.1394 cm^3
• Polarizability: 44.138103 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -3.22
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11