6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 660594
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C1(CC1)(CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(c1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C20H32N4O2/c1-23-12-4-3-5-17(23)8-11-21-19(26)16-6-7-18(22-13-16)24(2)14-20(15-25)9-10-20/h6-7,13,17,25H,3-5,8-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: KOMOSUKBVXOWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.97305
• LogD (pH = 7.4): -0.39782253
• Log P: 1.3989356
• Molar Refractivity: 105.4298 cm^3
• Polarizability: 39.87389 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.51
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 8