(3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 579185
• Molecular Formular: C21H21ClN2O
• Molecular Mass: 352.85724
• Monoisotopic Mass: 352.13424098
• SMILES: N1(Cc2c(Cl)cncc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1ccncc1Cl
• InChI: InChI=1S/C21H21ClN2O/c22-20-12-23-9-7-18(20)13-24-10-8-19(21(25)14-24)17-6-5-15-3-1-2-4-16(15)11-17/h1-7,9,11-12,19,21,25H,8,10,13-14H2/t19-,21+/m0/s1
• InChIKey: ZNKAAIJLBTWRLK-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4641695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4909855
• LogD (pH = 7.4): 3.1606898
• Log P: 3.564731
• Molar Refractivity: 101.7689 cm^3
• Polarizability: 40.823315 Å^3
• Polar Surface Area: 36.36 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: 3.95
• LOG S: -4.14
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3