2-methoxy-4-{2-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]propyl}phenol

• ChemBase ID: 532120
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)CCN(C(Cc1cc(c(cc1)O)OC)C)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1O)CC(N(CCn1nnc(c1)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C21H31N5O3/c1-16(13-17-7-8-19(27)20(14-17)29-3)24(2)11-12-26-15-18(22-23-26)21(28)25-9-5-4-6-10-25/h7-8,14-16,27H,4-6,9-13H2,1-3H3
• InChIKey: BMAICNHJVWVFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{2-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]propyl}phenol
• IUPAC Traditional name: 2-methoxy-4-{2-[methyl({2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})amino]propyl}phenol
• Synonyms: 2-methoxy-4-[2-(methyl{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)propyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5478515
• LogD (pH = 7.4): 1.125467
• Log P: 2.3087423
• Molar Refractivity: 124.2098 cm^3
• Polarizability: 42.736504 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -3.03
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7