4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
Thuốc Gốc
Small Molecule
CTHH: C22H20ClN5O
PTK: 405.88
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.88
Monoisotopic mass
405.135637994
InChI
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChI Key
InChIKey=JNUGFGAVPBYSHF-UHFFFAOYSA-N
IUPAC Name
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
Traditional IUPAC Name
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile
SMILES
ClC1=CC=CC(=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O
Độ hòa tan
1.70e-01 g/l
logP
2.73
logS
-3.4
pKa (strongest acidic)
17.53
pKa (Strongest Basic)
6.42
PSA
65.16 Å2
Refractivity
112.98 m3·mol-1
Polarizability
42.35 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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