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

• ChemBase ID: 588983
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H27N3O3/c21-14-16-4-1-2-6-18(16)20(25)23-8-7-19(17(15-23)5-3-11-24)22-9-12-26-13-10-22/h1-2,4,6,17,19,24H,3,5,7-13,15H2/t17-,19+/m1/s1
• InChIKey: UCBJWZNVDFDHHN-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2444645
• LogD (pH = 7.4): 0.43870804
• Log P: 0.8674224
• Molar Refractivity: 100.7241 cm^3
• Polarizability: 38.480064 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.64
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5