2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 525644
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H26N4O4/c1-27-16-6-5-14(10-17(16)28-2)20(26)15-4-3-8-24(12-15)19-11-18(21-7-9-25)22-13-23-19/h5-6,10-11,13,15,25H,3-4,7-9,12H2,1-2H3,(H,21,22,23)
• InChIKey: ZCGVFPXUSSFQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: (3,4-dimethoxyphenyl)(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510851
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.32470837
• LogD (pH = 7.4): 1.617095
• Log P: 1.7972851
• Molar Refractivity: 109.2354 cm^3
• Polarizability: 40.1483 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.81
• LOG S: -4.42
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 8