1-{5-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 759332
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNC1CC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNC1CC1
• InChI: InChI=1S/C19H30N2O3/c1-23-18-8-5-15(12-20-16-6-7-16)11-19(18)24-14-17(22)13-21-9-3-2-4-10-21/h5,8,11,16-17,20,22H,2-4,6-7,9-10,12-14H2,1H3
• InChIKey: LTNQXTJBYXGYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{5-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-{5-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0789385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.220899
• LogD (pH = 7.4): -1.1948856
• Log P: 1.9204924
• Molar Refractivity: 95.5672 cm^3
• Polarizability: 37.832485 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -1.92
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8