N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)
Thuốc Gốc
Small Molecule
CTHH: C37H44N4O3
PTK: 592.7703
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H44N4O3
Phân tử khối
592.7703
Monoisotopic mass
592.341341294
InChI
InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChI Key
InChIKey=JJVQUUYZGJWBPW-UHFFFAOYSA-N
IUPAC Name
methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
Traditional IUPAC Name
methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
SMILES
CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1
Độ hòa tan
4.26e-04 g/l
logP
6.42
logS
-6.1
pKa (strongest acidic)
12.62
pKa (Strongest Basic)
6.77
PSA
78.53 Å2
Refractivity
176.55 m3·mol-1
Polarizability
69.36 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading