N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 682823
• Molecular Formular: C21H32FN3O
• Molecular Mass: 361.4966832
• Monoisotopic Mass: 361.25294088
• SMILES: N1(c2c(F)cccc2)CC(CNC(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C21H32FN3O/c1-16(2)24-10-7-17(8-11-24)13-21(26)23-14-18-9-12-25(15-18)20-6-4-3-5-19(20)22/h3-6,16-18H,7-15H2,1-2H3,(H,23,26)
• InChIKey: AAGJKOUZDGZEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-(1-isopropylpiperidin-4-yl)acetamide
• Synonyms: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-2-(1-isopropyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5745044
• LogD (pH = 7.4): 0.8356377
• Log P: 2.760215
• Molar Refractivity: 105.1156 cm^3
• Polarizability: 40.02082 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -4.38
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6