N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]propanamide

• ChemBase ID: 536790
• Molecular Formular: C23H34FN3O3
• Molecular Mass: 419.5327632
• Monoisotopic Mass: 419.25842018
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H34FN3O3/c1-3-26-12-4-5-19(26)16-25-22(28)9-6-17-10-13-27(14-11-17)23(29)18-7-8-21(30-2)20(24)15-18/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3,(H,25,28)
• InChIKey: MKPZLRODPJCRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89332426
• LogD (pH = 7.4): 0.766601
• Log P: 2.2203002
• Molar Refractivity: 115.8652 cm^3
• Polarizability: 44.259842 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.85
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6