1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 394832
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N5O/c1-24-13-14-26(17-21(24)7-4-20(27)23-10-8-21)19-5-11-25(12-6-19)16-18-3-2-9-22-15-18/h2-3,9,15,19H,4-8,10-14,16-17H2,1H3,(H,23,27)
• InChIKey: UCCYJWJSIPRIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.0288754
• LogD (pH = 7.4): -2.9382708
• Log P: -0.13674286
• Molar Refractivity: 108.6591 cm^3
• Polarizability: 42.496338 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -1.26
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3