3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide

• ChemBase ID: 445323
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCCC(=O)N)cc1
• Canonical SMILES: NC(=O)CCNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c23-20(27)10-13-24-21-9-8-19(16-25-21)22(28)26-14-11-18(12-15-26)7-6-17-4-2-1-3-5-17/h1-5,8-9,16,18H,6-7,10-15H2,(H2,23,27)(H,24,25)
• InChIKey: IMNHJQGDDFMQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• IUPAC Traditional name: 3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• Synonyms: N~3~-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0617878
• LogD (pH = 7.4): 2.1873004
• Log P: 2.1891813
• Molar Refractivity: 111.874 cm^3
• Polarizability: 41.815666 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.69
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8