1-(1-{6-[(2-methoxyethyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase ID: 822696
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)c2cnc(N(CCOC)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)12-18(24)17-6-5-9-23(14-17)20(25)16-7-8-19(21-13-16)22(3)10-11-26-4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3
• InChIKey: BWFZWYIQASNSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[(2-methoxyethyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(1-{6-[(2-methoxyethyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• Synonyms: 1-[1-({6-[(2-methoxyethyl)(methyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919292
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.610392
• LogD (pH = 7.4): 2.6986005
• Log P: 2.699859
• Molar Refractivity: 104.114 cm^3
• Polarizability: 39.228558 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.33
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8