2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 576269
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C18H25N3O2/c1-20(2)17-9-10-21(13-15(17)7-5-11-22)18(23)16-8-4-3-6-14(16)12-19/h3-4,6,8,15,17,22H,5,7,9-11,13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: SEQBNYYZNNVIJD-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3675807
• LogD (pH = 7.4): -1.4054393
• Log P: 1.0859228
• Molar Refractivity: 91.6496 cm^3
• Polarizability: 34.824383 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.67
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 5