(2E)-3-(4-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 349100
• Molecular Formular: C33H40N4O3
• Molecular Mass: 540.6957
• Monoisotopic Mass: 540.31004116
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C33H40N4O3/c1-39-31-11-6-27(7-12-31)10-15-33(38)37-17-3-5-30(25-37)26-40-32-13-8-28(9-14-32)23-35-18-20-36(21-19-35)24-29-4-2-16-34-22-29/h2,4,6-16,22,30H,3,5,17-21,23-26H2,1H3/b15-10+
• InChIKey: NBLDGPTWGLPEBJ-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 1-[4-({1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.743274
• LogD (pH = 7.4): 3.4868925
• Log P: 4.06851
• Molar Refractivity: 160.8906 cm^3
• Polarizability: 62.08237 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.7
• LOG S: -4.36
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 9