1-(3-chlorophenyl)-4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 604551
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(ccc(c3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C24H32ClN3O2/c1-29-23-8-9-24(30-2)19(15-23)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: KHEAKCRCHRSBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(3-chlorophenyl)-4-[1-(2,5-dimethoxybenzyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3911574
• LogD (pH = 7.4): 3.185256
• Log P: 4.4257936
• Molar Refractivity: 124.1108 cm^3
• Polarizability: 47.967766 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: -3.36
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4