(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE
Thuốc Gốc
Small Molecule
CTHH: C22H29N3O3
PTK: 383.484
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.484
Monoisotopic mass
383.220891809
InChI
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
InChI Key
InChIKey=UEIUDEUUVLYRFV-UHFFFAOYSA-N
IUPAC Name
ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate
Traditional IUPAC Name
ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate
SMILES
CCOC(=O)C1=CC=C(OCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1
Độ hòa tan
3.80e-02 g/l
logP
3.89
logS
-4
pKa (Strongest Basic)
4.41
PSA
64.55 Å2
Refractivity
111.95 m3·mol-1
Polarizability
44.57 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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