3-(3-methoxybenzoyl)-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 619561
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(N1CCC2(CCN(C3CCN(CC3)C)CC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)CCN(CC2)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O2/c1-24-12-6-20(7-13-24)25-14-8-23(9-15-25)10-16-26(17-11-23)22(27)19-4-3-5-21(18-19)28-2/h3-5,18,20H,6-17H2,1-2H3
• InChIKey: BHYICHWJRAIJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(3-methoxybenzoyl)-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5551977
• LogD (pH = 7.4): -0.5713074
• Log P: 1.8209091
• Molar Refractivity: 114.5347 cm^3
• Polarizability: 44.170494 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -4.24
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3