1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase ID: 700789
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: N1(C(CN(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CC1)(C)C)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(C(C1)(C)C)C)O)CC
• InChI: InChI=1S/C22H39N3O3/c1-7-24(8-2)15-19(26)16-28-21-13-18(9-10-20(21)27-6)14-25-12-11-23(5)22(3,4)17-25/h9-10,13,19,26H,7-8,11-12,14-17H2,1-6H3
• InChIKey: GUTNCOVXTNYDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -2.83
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 10

JChem

• H Donor: 1
• LogD (pH = 5.5): -4.133719
• LogD (pH = 7.4): -0.99060994
• Log P: 2.2454967
• Molar Refractivity: 116.113 cm^3
• Polarizability: 45.6182 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.0790825
• H Acceptors: 6