4-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase ID: 591954
• Molecular Formular: C22H30ClN3O3
• Molecular Mass: 419.9449
• Monoisotopic Mass: 419.19756952
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30ClN3O3/c23-19-3-1-17(2-4-19)21(27)25-11-7-20(8-12-25)24-9-5-18(6-10-24)22(28)26-13-15-29-16-14-26/h1-4,18,20H,5-16H2
• InChIKey: BPQVTNZDEDTLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• Synonyms: 1'-(4-chlorobenzoyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8758532
• LogD (pH = 7.4): -0.36351115
• Log P: 1.3971088
• Molar Refractivity: 114.2577 cm^3
• Polarizability: 43.921425 Å^3
• Polar Surface Area: 53.09 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: 0.42
• LOG S: -2.12
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3