1-(diethylamino)-3-[2-methoxy-4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 693017
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCN1CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCN1CCCCC1)O)CC
• InChI: InChI=1S/C22H39N3O3/c1-4-24(5-2)17-20(26)18-28-21-10-9-19(15-22(21)27-3)16-23-11-14-25-12-7-6-8-13-25/h9-10,15,20,23,26H,4-8,11-14,16-18H2,1-3H3
• InChIKey: IPKIQTQKEQUOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[2-methoxy-4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[2-methoxy-4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[2-methoxy-4-({[2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4709363
• LogD (pH = 7.4): -1.5363213
• Log P: 2.1871881
• Molar Refractivity: 115.8723 cm^3
• Polarizability: 45.61823 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.08
• LOG S: -1.29
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 9