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Chemical ID: 3968017
Chemical ID:
3968017
Name [?]:
3-(benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluorophenyl)-piperidine
SMILES [?]:
c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
InChi [?]:
InChI=1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,16,17,8,9,20,11,13,22,6,12,3,15,7,18,19,24,10,14,23,21/E:(1,2)(3,4)/rA:24cCCCCCCCCCNCCCOCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20FNO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.6091 |
Area: | 493.001 |
Solvation: | -4.71593 |
Coulombic: | -37.2813 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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