N-[(3S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 553594
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(C[C@H]([C@@H](C1)CCC)NC(=O)C)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-3-7-20-16-25(17-22(20)23-18(2)26)21-11-14-24(15-12-21)13-10-19-8-5-4-6-9-19/h4-6,8-9,20-22H,3,7,10-17H2,1-2H3,(H,23,26)/t20-,22-/m1/s1
• InChIKey: IQDHACIZDNNXKP-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.1211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7686415
• LogD (pH = 7.4): -0.20861596
• Log P: 2.5686355
• Molar Refractivity: 108.3854 cm^3
• Polarizability: 42.54468 Å^3
• Polar Surface Area: 35.58 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: 3.26
• LOG S: -4.59
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7