1-(3-chlorophenyl)-4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 642036
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: c1(CN2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C24H32ClN3O2/c1-29-23-9-4-10-24(30-2)22(23)18-26-11-5-8-21(17-26)28-14-12-27(13-15-28)20-7-3-6-19(25)16-20/h3-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1-2H3
• InChIKey: YHFUNRIWDVLWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(3-chlorophenyl)-4-[1-(2,6-dimethoxybenzyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4626081
• LogD (pH = 7.4): 3.273316
• Log P: 4.4257936
• Molar Refractivity: 124.1108 cm^3
• Polarizability: 47.96893 Å^3
• Polar Surface Area: 28.18 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: 4.8
• LOG S: -3.52
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4