N-(3-methoxyphenyl)-3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 480450
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-30-21-9-5-8-20(16-21)26-24(28)11-10-18-12-14-27(15-13-18)25(29)23-17-22(23)19-6-3-2-4-7-19/h2-9,16,18,22-23H,10-15,17H2,1H3,(H,26,28)/t22-,23+/m0/s1
• InChIKey: ODNYZRJOLIAGIV-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methoxyphenyl)-3-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6005943
• LogD (pH = 7.4): 3.6005943
• Log P: 3.6005945
• Molar Refractivity: 118.6006 cm^3
• Polarizability: 45.486065 Å^3
• Polar Surface Area: 58.64 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: 2.95
• LOG S: -5.97
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6