(2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine

• ChemBase ID: 866306
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C2CCN(C(=O)c3ccc(N4CCCC4)cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-15-25(16-18(2)27-17)21-9-13-24(14-10-21)22(26)19-5-7-20(8-6-19)23-11-3-4-12-23/h5-8,17-18,21H,3-4,9-16H2,1-2H3/t17-,18+
• InChIKey: KGZRXGHPPCQWHH-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.076039255
• LogD (pH = 7.4): 1.6962795
• Log P: 2.4265354
• Molar Refractivity: 110.2626 cm^3
• Polarizability: 41.953354 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.51
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3