6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 753373
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2cscc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cscc1)C
• InChI: InChI=1S/C20H28N4OS/c1-23-11-4-3-5-18(23)8-10-21-20(25)17-6-7-19(22-13-17)24(2)14-16-9-12-26-15-16/h6-7,9,12-13,15,18H,3-5,8,10-11,14H2,1-2H3,(H,21,25)
• InChIKey: YUMNEFSKYDQTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-[methyl(3-thienylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33882308
• LogD (pH = 7.4): 1.2297124
• Log P: 3.0260437
• Molar Refractivity: 109.0334 cm^3
• Polarizability: 40.855885 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.55
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7