4-{[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]methyl}morpholine

• ChemBase ID: 699905
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(C(C2CCN(Cc3cc(CN4CCOCC4)ccc3)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H37N3O/c1-20(26-9-2-3-10-26)23-7-11-24(12-8-23)18-21-5-4-6-22(17-21)19-25-13-15-27-16-14-25/h4-6,17,20,23H,2-3,7-16,18-19H2,1H3
• InChIKey: QETQHUMIYRFDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]methyl}morpholine
• Synonyms: 4-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.659244
• LogD (pH = 7.4): -1.530556
• Log P: 2.9473183
• Molar Refractivity: 114.4468 cm^3
• Polarizability: 44.751263 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.92
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6