1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
Thuốc Gốc
Small Molecule
CTHH: C23H29ClN4O2S
PTK: 461.02
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
461.02
Monoisotopic mass
460.169974589
InChI
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChI Key
InChIKey=ZOSSOFIFNGGDKG-GIJQJNRQSA-N
IUPAC Name
1-{[(E)-2-(4-chlorophenyl)ethene]sulfonyl}-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine
Traditional IUPAC Name
1-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine
SMILES
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)CC2)C=C1
Độ hòa tan
6.98e-02 g/l
logP
2.86
logS
-3.8
pKa (Strongest Basic)
8.75
PSA
56.75 Å2
Refractivity
127.25 m3·mol-1
Polarizability
50.34 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
2
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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