1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 443742
• Molecular Formular: C32H37N3O2S
• Molecular Mass: 527.72008
• Monoisotopic Mass: 527.26064844
• SMILES: N1(C(=O)Cc2cscc2)CCN(CC1)CCOc1cc(CN2CCC3(C=Cc4c3cccc4)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1cccc(c1)CN1CCC2(CC1)C=Cc1c2cccc1)Cc1ccsc1
• InChI: InChI=1S/C32H37N3O2S/c36-31(23-27-9-21-38-25-27)35-17-15-33(16-18-35)19-20-37-29-6-3-4-26(22-29)24-34-13-11-32(12-14-34)10-8-28-5-1-2-7-30(28)32/h1-10,21-22,25H,11-20,23-24H2
• InChIKey: KMODHHAKOHIMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: 1'-(3-{2-[4-(3-thienylacetyl)-1-piperazinyl]ethoxy}benzyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.695038
• LogD (pH = 7.4): 3.5809178
• Log P: 4.806122
• Molar Refractivity: 156.8483 cm^3
• Polarizability: 60.2215 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.55
• LOG S: -4.98
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8