4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
Thuốc Gốc
Small Molecule
CTHH: C23H27ClFNOS2
PTK: 452.048
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
452.048
Monoisotopic mass
451.120661783
InChI
InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChI Key
InChIKey=KVDKNVPAAQKHKD-UHFFFAOYSA-N
IUPAC Name
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
Traditional IUPAC Name
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
SMILES
OC1(CCN(CCCC2(SCCS2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Độ hòa tan
1.41e-04 g/l
logP
5.33
logS
-6.5
pKa (strongest acidic)
13.96
pKa (Strongest Basic)
8.69
PSA
23.47 Å2
Refractivity
124.89 m3·mol-1
Polarizability
47.82 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading