1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid
Thuốc Gốc
Small Molecule
CTHH: C20H17ClF3N3O4
PTK: 455.815
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
455.815
Monoisotopic mass
455.085968369
InChI
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
InChI Key
InChIKey=KAJJGOCSAXKXBD-UHFFFAOYSA-N
IUPAC Name
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
Traditional IUPAC Name
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
SMILES
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1
Độ hòa tan
6.35e-03 g/l
logP
3.38
logS
-4.9
pKa (strongest acidic)
3.25
pKa (Strongest Basic)
4.41
PSA
98.74 Å2
Refractivity
108.1 m3·mol-1
Polarizability
40.96 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading