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

• ChemBase ID: 357554
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)CC1CCNCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)CC1CCNCC1
• InChI: InChI=1S/C21H28N2O/c24-21-15-23(14-16-7-10-22-11-8-16)12-9-20(21)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13,16,20-22,24H,7-12,14-15H2/t20-,21+/m0/s1
• InChIKey: HORGSARUFRCULU-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1213236
• LogD (pH = 7.4): -2.6630995
• Log P: 2.5582445
• Molar Refractivity: 99.4828 cm^3
• Polarizability: 40.3193 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -3.13
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3