2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 838471
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(C(CN(CC1)C/C=C/c1ccc(cc1)OC)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(cc2)OC)CCN1C1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H39N3O2/c1-20(2)26-14-10-22(11-15-26)27-17-16-25(19-23(27)12-18-28)13-4-5-21-6-8-24(29-3)9-7-21/h4-9,20,22-23,28H,10-19H2,1-3H3/b5-4+
• InChIKey: KODRBOFEFKNKTJ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1000469
• LogD (pH = 7.4): -0.17257102
• Log P: 2.4438205
• Molar Refractivity: 122.879 cm^3
• Polarizability: 47.75277 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -1.61
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6