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

• ChemBase ID: 833982
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)c2cnc(N(CCN(C)C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(CCN(C)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-19(26)18-7-6-10-25(15-18)21(27)17-8-9-20(22-14-17)24(5)12-11-23(3)4/h8-9,14,16,18H,6-7,10-13,15H2,1-5H3
• InChIKey: CAMHPSDNYCMNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919281
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28637874
• LogD (pH = 7.4): 1.4196064
• Log P: 2.7654788
• Molar Refractivity: 111.0896 cm^3
• Polarizability: 41.895096 Å^3
• Polar Surface Area: 56.75 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: 1.17
• LOG S: -2.93
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8