N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 394707
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H33N3O2/c1-4-11-23-12-9-18(10-13-23)24-14-20(21(15-24)22-16(2)25)17-5-7-19(26-3)8-6-17/h5-8,18,20-21H,4,9-15H2,1-3H3,(H,22,25)/t20-,21+/m0/s1
• InChIKey: HDSJWAUZLVFJKN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(1-propyl-4-piperidinyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5995598
• LogD (pH = 7.4): -1.0253283
• Log P: 1.5218269
• Molar Refractivity: 105.6466 cm^3
• Polarizability: 41.43429 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.14
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6