1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine

• ChemBase ID: 619563
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(C2CN(CCC=C(C)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CCC=C(C)C
• InChI: InChI=1S/C22H35N3O/c1-19(2)6-4-12-23-13-5-7-21(18-23)25-16-14-24(15-17-25)20-8-10-22(26-3)11-9-20/h6,8-11,21H,4-5,7,12-18H2,1-3H3
• InChIKey: YPOPDSHBZXRDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-[1-(4-methyl-3-penten-1-yl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Donor: 0
• LogD (pH = 5.5): 0.26175222
• LogD (pH = 7.4): 1.5158982
• Log P: 3.9048543
• Molar Refractivity: 112.1034 cm^3
• Polarizability: 42.998997 Å^3
• Polar Surface Area: 18.95 Å^2

供应商提供(Chembridge)

• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -4.64