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

• ChemBase ID: 337392
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H32ClN3O2/c1-29-23-9-8-19(15-24(23)30-2)17-26-10-4-7-22(18-26)28-13-11-27(12-14-28)21-6-3-5-20(25)16-21/h3,5-6,8-9,15-16,22H,4,7,10-14,17-18H2,1-2H3
• InChIKey: NUMATXIUOIFOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2747663
• LogD (pH = 7.4): 3.0523336
• Log P: 4.4257936
• Molar Refractivity: 124.1108 cm^3
• Polarizability: 47.969994 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: 4.45
• LOG S: -3.35
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4