3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 607680
• Molecular Formular: C22H27ClN4O2
• Molecular Mass: 414.92838
• Monoisotopic Mass: 414.1822538
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H27ClN4O2/c1-26(14-10-19-6-2-3-11-24-19)21(28)8-7-17-5-4-13-27(16-17)22(29)18-9-12-25-20(23)15-18/h2-3,6,9,11-12,15,17H,4-5,7-8,10,13-14,16H2,1H3
• InChIKey: XMOIHWCNSDJLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(2-chloroisonicotinoyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0837429
• LogD (pH = 7.4): 2.1271327
• Log P: 2.127717
• Molar Refractivity: 114.3685 cm^3
• Polarizability: 43.64198 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -4.32
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7