N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 413007
• Molecular Formular: C23H34FN3O2
• Molecular Mass: 403.5333632
• Monoisotopic Mass: 403.26350556
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-26-12-4-7-21(26)17-25-22(28)9-8-18-10-13-27(14-11-18)23(29)16-19-5-3-6-20(24)15-19/h3,5-6,15,18,21H,2,4,7-14,16-17H2,1H3,(H,25,28)
• InChIKey: KTFUVVUOYKNKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(3-fluorophenyl)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.966935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75548756
• LogD (pH = 7.4): 0.90443766
• Log P: 2.358137
• Molar Refractivity: 113.4534 cm^3
• Polarizability: 43.776707 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -3.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7