3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 558116
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H31N3O3/c1-26-18-4-2-3-5-19(18)27-16-6-12-24(13-7-16)20(25)17-14-21(15-23-17)8-10-22-11-9-21/h2-5,16-17,22-23H,6-15H2,1H3
• InChIKey: BXLRXJBCNZQBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.8023167
• LogD (pH = 7.4): -4.5400834
• Log P: 0.6408375
• Molar Refractivity: 104.2272 cm^3
• Polarizability: 41.38182 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.14
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4