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Chemical ID: 5001988
Chemical ID:
5001988
Name [?]:
1-[(2-methoxyphenyl)-phenyl-methyl]piperazine
SMILES [?]:
COc1ccccc1C(c2ccccc2)N3CCNCC3
InChi [?]:
InChI=1/C18H22N2O/c1-21-17-10-6-5-9-16(17)18(15-7-3-2-4-8-15)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,6,5,11,15,7,4,18,20,17,21,10,8,3,9,19,16,2/E:(3,4)(7,8)(11,12)(13,14)/rA:21cCOCCCCCCCCCCCCCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s9;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09448 |
Area: | 467.494 |
Solvation: | -2.59288 |
Coulombic: | -24.2677 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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