4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Thuốc Gốc
Small Molecule
CTHH: C23H27ClN4O3S
PTK: 475.003
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
475.003
Monoisotopic mass
474.149239147
InChI
InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
InChI Key
InChIKey=QLHUDNKWOSQSMK-CXUHLZMHSA-N
IUPAC Name
4-{[(E)-2-(4-chlorophenyl)ethene]sulfonyl}-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one
Traditional IUPAC Name
4-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one
SMILES
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)C(=O)C2)C=C1
Độ hòa tan
5.10e-02 g/l
logP
1.96
logS
-4
pKa (strongest acidic)
17.05
pKa (Strongest Basic)
8.72
PSA
73.82 Å2
Refractivity
126.93 m3·mol-1
Polarizability
49.47 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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