(1R,2S)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-propylcyclopropane-1-carboxamide

• ChemBase ID: 552018
• Molecular Formular: C22H33FN2O
• Molecular Mass: 360.5086232
• Monoisotopic Mass: 360.25769191
• SMILES: [C@@H]1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H33FN2O/c1-3-5-19-15-21(19)22(26)24(2)16-18-9-12-25(13-10-18)11-8-17-6-4-7-20(23)14-17/h4,6-7,14,18-19,21H,3,5,8-13,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: UNAYEDUJUMUYRP-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-propylcyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-propylcyclopropane-1-carboxamide
• Synonyms: (1R*,2S*)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-propylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0870771
• LogD (pH = 7.4): 2.8254278
• Log P: 4.0162597
• Molar Refractivity: 105.2622 cm^3
• Polarizability: 40.642006 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.88
• LOG S: -4.45
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6