3-methyl-1-[1-(6-{[(1-methylpiperidin-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase ID: 333731
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)c2cnc(NCC3CCN(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCC1CCN(CC1)C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)13-21(28)20-5-4-10-27(16-20)23(29)19-6-7-22(25-15-19)24-14-18-8-11-26(3)12-9-18/h6-7,15,17-18,20H,4-5,8-14,16H2,1-3H3,(H,24,25)
• InChIKey: NXFKDVXSTMQVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[1-(6-{[(1-methylpiperidin-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-1-[1-(6-{[(1-methylpiperidin-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• Synonyms: 3-methyl-1-{1-[(6-{[(1-methylpiperidin-4-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8167369
• LogD (pH = 7.4): 0.70802015
• Log P: 2.5989757
• Molar Refractivity: 119.1048 cm^3
• Polarizability: 44.850197 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.14
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7