ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7155041

Chemical ID:

7155041

Name [?]:

2-[[1-(hydroxymethyl)-2-naphthyl]oxy]-1-(1-piperidyl)ethanone

SMILES [?]:

c1ccc2c(c1)ccc(c2CO)OCC(=O)N3CCCCC3

InChi [?]:

InChI=1/C18H21NO3/c20-12-16-15-7-3-2-6-14(15)8-9-17(16)22-13-18(21)19-10-4-1-5-11-19/h2-3,6-9,20H,1,4-5,10-13H2

InChi Info:

AuxInfo=1/0/N:20,1,2,19,21,6,3,7,8,18,22,11,14,5,4,10,9,15,17,12,16,13/E:(4,5)(10,11)/rA:22nCCCCCCCCCCCOOCCONCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s9;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₃
All Atoms:	43
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.25979
Area:	499.718
Solvation:	-5.23315
Coulombic:	-41.22

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	299.364
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.57
LogP (Chemaxon):	2.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value