3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 824376
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1([C@H](C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CCC1)C(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C22H31N3O3/c1-16-5-3-6-19(15-16)23-21(27)9-8-18-10-13-24(14-11-18)22(28)20-7-4-12-25(20)17(2)26/h3,5-6,15,18,20H,4,7-14H2,1-2H3,(H,23,27)/t20-/m0/s1
• InChIKey: CMPFPXUSEKSOEP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8072144
• LogD (pH = 7.4): 1.8072144
• Log P: 1.8072145
• Molar Refractivity: 110.1223 cm^3
• Polarizability: 41.87907 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -4.11
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5