3-[(3R,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 711130
• Molecular Formular: C21H30FN5O2
• Molecular Mass: 403.4936032
• Monoisotopic Mass: 403.23835345
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C21H30FN5O2/c1-25-8-10-26(11-9-25)19-6-7-27(14-15(19)3-2-12-28)21(29)20-23-17-5-4-16(22)13-18(17)24-20/h4-5,13,15,19,28H,2-3,6-12,14H2,1H3,(H,23,24)/t15-,19+/m1/s1
• InChIKey: CQMHLASGDDLFLP-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.199067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2501342
• LogD (pH = 7.4): -0.64538074
• Log P: 0.08029724
• Molar Refractivity: 110.5822 cm^3
• Polarizability: 43.30485 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.46
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5