3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase ID: 486634
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C22H28N2O3/c25-15-19-14-24(13-18(19)12-23-8-4-1-5-9-23)22(27)20-10-16-6-2-3-7-17(16)11-21(20)26/h2-3,6-7,10-11,18-19,25-26H,1,4-5,8-9,12-15H2/t18-,19-/m1/s1
• InChIKey: ANRGAEUFJKTNFE-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• IUPAC Traditional name: 3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• Synonyms: 3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.88134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6643411
• LogD (pH = 7.4): 0.8411632
• Log P: 1.2747823
• Molar Refractivity: 107.3737 cm^3
• Polarizability: 42.221367 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.92
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4