(3S,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 649831
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C(=O)(N1CCC(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)CC1)C1CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N2O2/c27-23-16-26(21-9-12-25(13-10-21)24(28)18-6-7-18)14-11-22(23)20-8-5-17-3-1-2-4-19(17)15-20/h1-5,8,15,18,21-23,27H,6-7,9-14,16H2/t22-,23+/m0/s1
• InChIKey: BCGGZGXDMDBLRP-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1'-(cyclopropylcarbonyl)-4-(2-naphthyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7726713
• LogD (pH = 7.4): 0.7565956
• Log P: 2.4873822
• Molar Refractivity: 111.6299 cm^3
• Polarizability: 44.7342 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.41
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3