1-(3-chlorophenyl)-4-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 853366
• Molecular Formular: C23H35ClN4O
• Molecular Mass: 419.0032
• Monoisotopic Mass: 418.24993944
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H35ClN4O/c1-2-25-11-8-19(9-12-25)23(29)28-10-4-7-22(18-28)27-15-13-26(14-16-27)21-6-3-5-20(24)17-21/h3,5-6,17,19,22H,2,4,7-16,18H2,1H3
• InChIKey: UZXGJXPCGDHGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(1-ethyl-4-piperidinyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.44
• LOG S: -2.69
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 121.3179 cm^3
• Polarizability: 46.712414 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2009435
• LogD (pH = 7.4): 1.0314348
• Log P: 3.086991