N-methyl-2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide

• ChemBase ID: 673424
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC(C(=O)NC)C)cc1
• Canonical SMILES: CNC(=O)C(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(22(28)24-2)26-21-11-10-20(16-25-21)23(29)27-14-12-19(13-15-27)9-8-18-6-4-3-5-7-18/h3-7,10-11,16-17,19H,8-9,12-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: SQZRNHABIUFJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• IUPAC Traditional name: N-methyl-2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• Synonyms: N~1~-methyl-N~2~-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6432946
• LogD (pH = 7.4): 2.7431624
• Log P: 2.744609
• Molar Refractivity: 116.5652 cm^3
• Polarizability: 43.656406 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.99
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7