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Chemical ID: 6331824
Chemical ID:
6331824
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-N-benzyl-N-ethyl-piperidin-4-amine
SMILES [?]:
CCN(Cc1ccccc1)C2CCN(CC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H28N2O2/c1-2-24(16-18-6-4-3-5-7-18)20-10-12-23(13-11-20)15-19-8-9-21-22(14-19)26-17-25-21/h3-9,14,20H,2,10-13,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,6,10,19,20,12,16,13,15,23,17,4,25,5,18,11,21,22,14,3,26,24/E:(4,5)(6,7)(10,11)(12,13)/rA:26cCCNCCCCCCCCCCNCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7754 |
Area: | 576.698 |
Solvation: | -3.64206 |
Coulombic: | -28.3478 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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