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Chemical ID: 3968530
Chemical ID:
3968530
Name [?]:
1-(4-cyclohexylphenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]-propan-2-ol
SMILES [?]:
c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O
InChi [?]:
InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2
InChi Info:
AuxInfo=1/0/N:26,25,27,1,2,24,28,6,19,21,18,22,3,9,11,8,12,13,15,23,20,14,17,5,4,10,7,29,16/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:29cCCCNCCNCCNCCCCCOCCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;s26;s23s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5901 |
Area: | 650.09 |
Solvation: | -5.66213 |
Coulombic: | -41.754 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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