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

• ChemBase ID: 396123
• Molecular Formular: C24H41N3O3
• Molecular Mass: 419.60064
• Monoisotopic Mass: 419.31479219
• SMILES: N1(C2(CNCc3c(OCC(CN(C)C)O)ccc(c3)OC)CCCC2)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CNCC1(CCCC1)N1CCCCC1)OCC(CN(C)C)O
• InChI: InChI=1S/C24H41N3O3/c1-26(2)17-21(28)18-30-23-10-9-22(29-3)15-20(23)16-25-19-24(11-5-6-12-24)27-13-7-4-8-14-27/h9-10,15,21,25,28H,4-8,11-14,16-19H2,1-3H3
• InChIKey: BATMBJSGKJQTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080268
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9847116
• LogD (pH = 7.4): -0.8809332
• Log P: 2.752043
• Molar Refractivity: 122.6779 cm^3
• Polarizability: 48.57103 Å^3
• Polar Surface Area: 57.2 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: 3.75
• LOG S: -1.67
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 9