1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 722448
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H27FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)6-5-18-21-16-4-3-15(20)8-17(16)22-18/h3-4,8,13-14,25H,5-7,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: GWZGNRMPYFFWDU-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1319356
• LogD (pH = 7.4): -1.6106126
• Log P: 0.48935747
• Molar Refractivity: 98.6063 cm^3
• Polarizability: 39.022465 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.78
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6