N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C25H31N3O2
PTK: 405.5325
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.5325
Monoisotopic mass
405.241627251
InChI
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
InChI Key
InChIKey=GIPCBGDQVGKMPO-UHFFFAOYSA-N
IUPAC Name
1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
Traditional IUPAC Name
N-(1-isopropylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide
SMILES
COC1=CC(CN2C(=CC3=C2C=CC=C3)C(=O)NC2CCN(CC2)C(C)C)=CC=C1
Độ hòa tan
4.17e-03 g/l
logP
3.66
logS
-5
pKa (strongest acidic)
15.96
pKa (Strongest Basic)
9.15
PSA
46.5 Å2
Refractivity
121.59 m3·mol-1
Polarizability
46.61 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
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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