3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid
Thuốc Gốc
Small Molecule
CTHH: C28H28N3O4S
PTK: 502.605
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H28N3O4S
Phân tử khối
502.605
Monoisotopic mass
502.180052089
InChI
InChI=1S/C28H28N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,30H,14-18H2,(H,32,33)/t27-/m1/s1
InChI Key
InChIKey=PUWISPSREJFEEW-HHHXNRCGSA-N
IUPAC Name
(2R)-3-(indol-3-yl)-2-{[4-(4-phenylpiperidin-1-yl)benzene]sulfonamido}propanoic acid
Traditional IUPAC Name
(2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid
SMILES
OC(=O)[C@@H](Cc1cnc2ccccc12)NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1
Độ hòa tan
1.14e-03 g/l
logP
3.17
logS
-5.7
pKa (strongest acidic)
2.56
pKa (Strongest Basic)
5.18
PSA
99.6 Å2
Refractivity
139.1 m3·mol-1
Polarizability
53.42 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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