1-(3-chlorophenyl)-4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 582818
• Molecular Formular: C21H28ClN5O
• Molecular Mass: 401.93292
• Monoisotopic Mass: 401.19823822
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H28ClN5O/c1-16-13-20(24(2)23-16)21(28)27-8-4-7-19(15-27)26-11-9-25(10-12-26)18-6-3-5-17(22)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
• InChIKey: VILMTTGYOUTYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6684143
• LogD (pH = 7.4): 2.2688684
• Log P: 2.5769632
• Molar Refractivity: 124.8859 cm^3
• Polarizability: 42.75063 Å^3
• Polar Surface Area: 44.61 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: 2.45
• LOG S: -4.73
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3