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

• ChemBase ID: 579558
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)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)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H28N4O2/c1-21(2)10-15-9-16(13-24)12-23(11-15)19(25)7-8-22-14-20-17-5-3-4-6-18(17)22/h3-6,14-16,24H,7-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XRVRTCYQZIOJKZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.350843
• LogD (pH = 7.4): -1.764803
• Log P: 0.33740017
• Molar Refractivity: 98.7366 cm^3
• Polarizability: 39.371204 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.47
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6