Tìm theo
4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Thuốc Gốc
Small Molecule
CTHH: C22H28ClN3O2
PTK: 401.93
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H28ClN3O2
Phân tử khối
401.93
Monoisotopic mass
401.187004862
InChI
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
InChI Key
InChIKey=JDYIYIRPQKMWMM-UHFFFAOYSA-N
IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
Traditional IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILES
CC1=CC(=CC(C)=C1OCCN)C(=O)NC1=CC(Cl)=CC(=C1)N1CCCCC1
Độ hòa tan
3.18e-03 g/l
logP
4.7
logS
-5.1
pKa (strongest acidic)
12.31
pKa (Strongest Basic)
9.28
PSA
67.59 Å2
Refractivity
117.46 m3·mol-1
Polarizability
45.78 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08697
ChemSpider
http://www.chemspider.com/Chemical-Structure.22378460.html
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