1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 632426
• Molecular Formular: C23H32ClN5O
• Molecular Mass: 429.98608
• Monoisotopic Mass: 429.22953835
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN5O/c1-2-22-25-9-12-28(22)11-8-23(30)29-10-4-7-21(18-29)27-15-13-26(14-16-27)20-6-3-5-19(24)17-20/h3,5-6,9,12,17,21H,2,4,7-8,10-11,13-16,18H2,1H3
• InChIKey: GVSQXPKLERFVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: 1-(3-chlorophenyl)-4-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.032920744
• LogD (pH = 7.4): 2.4509935
• Log P: 3.0839515
• Molar Refractivity: 121.9604 cm^3
• Polarizability: 46.723515 Å^3
• Polar Surface Area: 44.61 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: 3.02
• LOG S: -4.2
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5