1-[benzyl(methyl)amino]-3-(4-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase ID: 576787
• Molecular Formular: C27H40N2O3
• Molecular Mass: 440.6181
• Monoisotopic Mass: 440.30389315
• SMILES: N1(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C27H40N2O3/c1-28(19-24-7-4-3-5-8-24)21-26(30)22-32-27-12-10-25(11-13-27)20-29-16-14-23(15-17-29)9-6-18-31-2/h3-5,7-8,10-13,23,26,30H,6,9,14-22H2,1-2H3
• InChIKey: MJSGRPGGLKXVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9869766
• LogD (pH = 7.4): 1.3734896
• Log P: 4.1027246
• Molar Refractivity: 132.2306 cm^3
• Polarizability: 51.877346 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -3.51
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 12