2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 409502
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(C(CN(Cc2cc(CN3CCCC3)c(cc2)OC)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C26H37N3O2/c1-31-26-10-9-23(17-24(26)20-27-12-5-6-13-27)18-28-14-15-29(25(21-28)11-16-30)19-22-7-3-2-4-8-22/h2-4,7-10,17,25,30H,5-6,11-16,18-21H2,1H3
• InChIKey: CPYAYUDLTGNNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-{1-benzyl-4-[4-methoxy-3-(1-pyrrolidinylmethyl)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6021614
• LogD (pH = 7.4): 0.8813566
• Log P: 3.1053832
• Molar Refractivity: 128.6382 cm^3
• Polarizability: 50.146706 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.16
• LOG S: -0.98
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8