1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 498818
• Molecular Formular: C23H32ClN5O
• Molecular Mass: 429.98608
• Monoisotopic Mass: 429.22953835
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H32ClN5O/c1-18-15-19(2)29(25-18)10-8-23(30)28-9-4-7-22(17-28)27-13-11-26(12-14-27)21-6-3-5-20(24)16-21/h3,5-6,15-16,22H,4,7-14,17H2,1-2H3
• InChIKey: GWRIBCPZZOSIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 1-(3-chlorophenyl)-4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78798836
• LogD (pH = 7.4): 2.4778802
• Log P: 2.9139364
• Molar Refractivity: 133.6859 cm^3
• Polarizability: 46.637047 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -4.95
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5