3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 486929
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(CC1(CCNC1)O)C
• Canonical SMILES: CN(CC1(O)CNCC1)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H19ClN4O/c1-19(9-14(20)4-5-16-8-14)7-13-17-11-3-2-10(15)6-12(11)18-13/h2-3,6,16,20H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: OJADTYXDMIGTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-{[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4499035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.289217
• LogD (pH = 7.4): -2.2679338
• Log P: 0.4057662
• Molar Refractivity: 79.1159 cm^3
• Polarizability: 32.341362 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -1.13
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4