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

• ChemBase ID: 486169
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N1(CCNCc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCCCC1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCN1CCCCC1
• InChI: InChI=1S/C25H37N3O2/c1-27(19-23-8-4-2-5-9-23)20-24(29)21-30-25-12-10-22(11-13-25)18-26-14-17-28-15-6-3-7-16-28/h2,4-5,8-13,24,26,29H,3,6-7,14-21H2,1H3
• InChIKey: NHSPFOFITIPPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0790415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.949088
• LogD (pH = 7.4): 0.2006479
• Log P: 3.3557167
• Molar Refractivity: 124.5245 cm^3
• Polarizability: 49.042778 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.14
• LOG S: -2.17
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12