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

• ChemBase ID: 764929
• Molecular Formular: C23H36FN3O2
• Molecular Mass: 405.5492432
• Monoisotopic Mass: 405.27915563
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H36FN3O2/c1-3-27-12-4-5-20(27)16-25-23(28)9-6-18-10-13-26(14-11-18)17-19-7-8-21(29-2)15-22(19)24/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: QRYFDILJEQEAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 44.76286 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.651017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7692277
• LogD (pH = 7.4): 0.65996134
• Log P: 2.8637044
• Molar Refractivity: 115.5361 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -2.85