Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid
Thuốc Gốc
Small Molecule
CAS: 153259-65-5
CTHH: C20H25NO4
PTK: 343.4168
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
343.4168
Monoisotopic mass
343.178358293
InChI
InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20+
InChI Key
InChIKey=CFBUZOUXXHZCFB-LDTOLXSISA-N
IUPAC Name
(1r,4r)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid
Traditional IUPAC Name
(1r,4r)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILES
COC1=CC=C(C=C1OC1CCCC1)[C@@]1(CC[C@@H](CC1)C(O)=O)C#N
Độ hòa tan
1.55e-02 g/l
logP
3.9
logS
-4.3
pKa (strongest acidic)
2.33
pKa (Strongest Basic)
-4.6
PSA
79.55 Å2
Refractivity
93 m3·mol-1
Polarizability
37.24 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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