1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C25H29ClN4O2
PTK: 452.976
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
452.976
Monoisotopic mass
452.197903899
InChI
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
InChI Key
InChIKey=BDLMBQRBNPDCSS-UHFFFAOYSA-N
IUPAC Name
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
Traditional IUPAC Name
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-(1-isopropylpiperidin-4-yl)indole-2-carboxamide
SMILES
CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1
Độ hòa tan
6.97e-03 g/l
logP
3.61
logS
-4.8
pKa (strongest acidic)
13.29
pKa (Strongest Basic)
9.15
PSA
66.37 Å2
Refractivity
129.68 m3·mol-1
Polarizability
48.6 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
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
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