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

• ChemBase ID: 512492
• Molecular Formular: C24H42N4O3
• Molecular Mass: 434.61528
• Monoisotopic Mass: 434.32569122
• SMILES: N1(Cc2cc(OCC(CN3CCN(CCC3)C)O)c(cc2)OC)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C24H42N4O3/c1-4-8-26-13-15-28(16-14-26)18-21-6-7-23(30-3)24(17-21)31-20-22(29)19-27-10-5-9-25(2)11-12-27/h6-7,17,22,29H,4-5,8-16,18-20H2,1-3H3
• InChIKey: REEAGBWWKJOFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-{2-methoxy-5-[(4-propyl-1-piperazinyl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078858
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.7516303
• LogD (pH = 7.4): -1.3949792
• Log P: 1.6211389
• Molar Refractivity: 127.7469 cm^3
• Polarizability: 50.098896 Å^3
• Polar Surface Area: 51.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.06
• LOG S: 0.24
• Polar Surface Area: 51.65 Å^2
• Rotatable Bonds: 7