6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 779596
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(=O)(c1cnc(N2CC(C(=O)N)CCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-10-8-16-5-2-3-7-20(16)26-19)23(30)17-9-11-21(25-13-17)28-12-4-6-18(14-28)22(24)29/h2-3,5,7-11,13,18H,4,6,12,14-15H2,1H3,(H2,24,29)
• InChIKey: ZLFSPPYIVKFUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-[3-(aminocarbonyl)-1-piperidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0512524
• LogD (pH = 7.4): 2.1404815
• Log P: 2.1417425
• Molar Refractivity: 115.5768 cm^3
• Polarizability: 44.818604 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -4.53
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5