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Chemical ID: 4335902
Chemical ID:
4335902
Name [?]:
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)-methanone
SMILES [?]:
COc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C19H21FN2O2/c1-24-18-4-2-3-16(13-18)19(23)22-11-9-21(10-12-22)14-15-5-7-17(20)8-6-15/h2-8,13H,9-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,19,23,20,22,13,15,12,16,8,17,18,7,21,3,9,24,14,11,10,2/E:(5,6)(7,8)(9,10)(11,12)/rA:24nCOCCCCCCCONCCNCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21FN2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54217 |
Area: | 526.206 |
Solvation: | -4.61298 |
Coulombic: | -34.0957 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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