N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy
Thuốc Gốc
Small Molecule
CTHH: C23H30F3N3O3
PTK: 453.4978
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.4978
Monoisotopic mass
453.223926456
InChI
InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
InChI Key
InChIKey=FAVXIEFZKPJZRT-NRFANRHFSA-N
IUPAC Name
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
Traditional IUPAC Name
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILES
C[C@](O)(C1=CC=C(C=C1)C(=O)N(C1CC1)C1CCN(CC2(CC2)C(N)=O)CC1)C(F)(F)F
Độ hòa tan
4.42e-02 g/l
logP
1.7
logS
-4
pKa (strongest acidic)
10.7
pKa (Strongest Basic)
9.12
PSA
86.87 Å2
Refractivity
114.05 m3·mol-1
Polarizability
45.35 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
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