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

• ChemBase ID: 319379
• Molecular Formular: C24H41N3O2
• Molecular Mass: 403.60124
• Monoisotopic Mass: 403.31987757
• SMILES: N(CC(COc1c(CNCCN2CCCCC2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCN1CCCCC1
• InChI: InChI=1S/C24H41N3O2/c1-26(22-11-4-2-5-12-22)19-23(28)20-29-24-13-7-6-10-21(24)18-25-14-17-27-15-8-3-9-16-27/h6-7,10,13,22-23,25,28H,2-5,8-9,11-12,14-20H2,1H3
• InChIKey: VBXWVEJFTWOXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2411764
• LogD (pH = 7.4): -0.5308705
• Log P: 3.430514
• Molar Refractivity: 120.9261 cm^3
• Polarizability: 47.912537 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.33
• LOG S: -2.25
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11