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

• ChemBase ID: 517726
• Molecular Formular: C23H30ClN3O
• Molecular Mass: 399.9568
• Monoisotopic Mass: 399.20774028
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClN3O/c1-28-23-10-3-2-6-19(23)17-25-11-5-9-22(18-25)27-14-12-26(13-15-27)21-8-4-7-20(24)16-21/h2-4,6-8,10,16,22H,5,9,11-15,17-18H2,1H3
• InChIKey: AHVXUAHKPLIGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(3-chlorophenyl)-4-[1-(2-methoxybenzyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3651826
• LogD (pH = 7.4): 3.1297326
• Log P: 4.5834646
• Molar Refractivity: 117.6476 cm^3
• Polarizability: 45.458652 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -3.59
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4