3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-(4-fluorophenyl)propanamide

• ChemBase ID: 767128
• Molecular Formular: C27H32FN3O
• Molecular Mass: 433.5608832
• Monoisotopic Mass: 433.25294088
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H32FN3O/c1-30(2)26-15-16-31(18-20-7-8-21-5-3-4-6-22(21)17-20)19-23(26)9-14-27(32)29-25-12-10-24(28)11-13-25/h3-8,10-13,17,23,26H,9,14-16,18-19H2,1-2H3,(H,29,32)/t23-,26+/m0/s1
• InChIKey: VZWZAIFQLGCGNI-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• Synonyms: 3-[(3S*,4R*)-4-(dimethylamino)-1-(2-naphthylmethyl)-3-piperidinyl]-N-(4-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69927055
• LogD (pH = 7.4): 1.6478808
• Log P: 4.5561485
• Molar Refractivity: 130.2795 cm^3
• Polarizability: 50.889324 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -4.69
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6