(2-{[4-(1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 575651
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-23-20-9-5-4-6-17(20)14-21(23)22(27)25-12-10-24(11-13-25)15-18-7-2-3-8-19(18)16-26/h2-9,14,26H,10-13,15-16H2,1H3
• InChIKey: JFLAYGYIHRPQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[4-(1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-{[4-(1-methylindole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• Synonyms: [2-({4-[(1-methyl-1H-indol-2-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.20443
• LogD (pH = 7.4): 2.2566693
• Log P: 2.3179204
• Molar Refractivity: 108.2691 cm^3
• Polarizability: 42.207775 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.08
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4