(5-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 470482
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(CC1)CCN1CCOCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c25-14-18-20-16-2-1-15(13-17(16)21-18)19(26)24-7-5-22(6-8-24)3-4-23-9-11-27-12-10-23/h1-2,13,25H,3-12,14H2,(H,20,21)
• InChIKey: MWEAOYLVFGOQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.692812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4118457
• LogD (pH = 7.4): -0.7969419
• Log P: -0.48942325
• Molar Refractivity: 103.1269 cm^3
• Polarizability: 40.642136 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.44
• LOG S: -2.0
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 5