(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
Thuốc Gốc
Small Molecule
CTHH: C22H21F3N4O2S
PTK: 462.488
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
462.488
Monoisotopic mass
462.133731241
InChI
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
InChI Key
InChIKey=GOBIXGZJSMAOFV-QRWLVFNGSA-N
IUPAC Name
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
Traditional IUPAC Name
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILES
[H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O
Độ hòa tan
1.19e-02 g/l
logP
3.22
logS
-4.6
pKa (strongest acidic)
19.69
pKa (Strongest Basic)
9.48
PSA
89.18 Å2
Refractivity
116.61 m3·mol-1
Polarizability
44.84 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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