1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 359660
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C24H28ClN5O/c25-20-6-3-7-21(15-20)27-11-13-28(14-12-27)22-8-4-10-29(17-22)24(31)18-30-16-19-5-1-2-9-23(19)26-30/h1-3,5-7,9,15-16,22H,4,8,10-14,17-18H2
• InChIKey: BTZKPNWVSQZQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(indazol-2-yl)ethanone
• Synonyms: 2-(2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6684467
• LogD (pH = 7.4): 3.3303552
• Log P: 3.7213192
• Molar Refractivity: 135.3235 cm^3
• Polarizability: 48.77949 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.53
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4