(3R,4R)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 557634
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H29N5O/c1-21-9-11-24(12-10-21)17-7-8-23(13-18(17)25)14-19-20-15-5-3-4-6-16(15)22(19)2/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NNIHXMDWCXNLHV-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.351478
• LogD (pH = 7.4): -0.5262295
• Log P: 0.6813743
• Molar Refractivity: 100.3332 cm^3
• Polarizability: 40.425297 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -0.45
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 3