4-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 333560
• Molecular Formular: C20H29ClN4O2
• Molecular Mass: 392.92286
• Monoisotopic Mass: 392.19790387
• SMILES: C(=O)(C1CN(C2CCN(c3ncccc3Cl)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C20H29ClN4O2/c21-18-4-1-7-22-19(18)23-9-5-17(6-10-23)25-8-2-3-16(15-25)20(26)24-11-13-27-14-12-24/h1,4,7,16-17H,2-3,5-6,8-15H2
• InChIKey: VHKLBCPPQYYYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-(3-chloropyridin-2-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.678521
• LogD (pH = 7.4): -0.3329024
• Log P: 1.7398528
• Molar Refractivity: 107.8171 cm^3
• Polarizability: 41.341927 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.32
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3