1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 639532
• Molecular Formular: C21H31F3N4
• Molecular Mass: 396.4928496
• Monoisotopic Mass: 396.25008167
• SMILES: C(c1cnc(N2CCC3(N(CC4CCN(CC4)C)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H31F3N4/c1-26-11-5-17(6-12-26)16-28-10-2-7-20(28)8-13-27(14-9-20)19-4-3-18(15-25-19)21(22,23)24/h3-4,15,17H,2,5-14,16H2,1H3
• InChIKey: USTPMLYJCIMOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(1-methyl-4-piperidinyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5090399
• LogD (pH = 7.4): -1.3876057
• Log P: 3.1797025
• Molar Refractivity: 107.7677 cm^3
• Polarizability: 40.02751 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -4.85
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4