1-(4-methoxyphenyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine

• ChemBase ID: 741978
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: N1(C2CN(Cc3cscc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C21H29N3OS/c1-25-21-6-4-19(5-7-21)23-10-12-24(13-11-23)20-3-2-9-22(16-20)15-18-8-14-26-17-18/h4-8,14,17,20H,2-3,9-13,15-16H2,1H3
• InChIKey: HAUJTUYNDAMVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-[1-(3-thienylmethyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4447387
• LogD (pH = 7.4): 2.1628492
• Log P: 3.7598622
• Molar Refractivity: 109.9486 cm^3
• Polarizability: 42.240685 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: 3.43
• LOG S: -2.62
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4