3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase ID: 345366
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(c1cc(C#N)ccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C16H21N3O2/c17-10-13-3-1-5-15(9-13)16(21)18-6-8-19-7-2-4-14(11-19)12-20/h1,3,5,9,14,20H,2,4,6-8,11-12H2,(H,18,21)
• InChIKey: YDOTZBMAIMVRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC Traditional name: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• Synonyms: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7600849
• LogD (pH = 7.4): 0.0077346424
• Log P: 0.74252
• Molar Refractivity: 82.2173 cm^3
• Polarizability: 31.141584 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -2.99
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5