3-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 565710
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(C#N)ccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N4O2/c24-16-19-3-1-4-20(15-19)17-25-9-6-22(7-10-25)27-8-2-5-21(18-27)23(28)26-11-13-29-14-12-26/h1,3-4,15,21-22H,2,5-14,17-18H2
• InChIKey: CSZOKYZLBKLWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 3-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.148247
• LogD (pH = 7.4): -1.2424554
• Log P: 1.448472
• Molar Refractivity: 114.6914 cm^3
• Polarizability: 44.38745 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4