(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-5-methylpyridin-2-yl)piperidin-3-ol

• ChemBase ID: 823576
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: N1(c2ncc(cc2Cl)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncc(cc1Cl)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11-6-14(19)18(20-8-11)21-5-4-13(15(22)9-21)12-2-3-16-17(7-12)24-10-23-16/h2-3,6-8,13,15,22H,4-5,9-10H2,1H3/t13-,15+/m0/s1
• InChIKey: XSGVCHGACXVYCM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-5-methylpyridin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-5-methylpyridin-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(3-chloro-5-methylpyridin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.3324854
• LogD (pH = 7.4): 3.4709032
• Log P: 3.4730136
• Molar Refractivity: 92.3262 cm^3
• Polarizability: 35.32742 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.454609
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -4.74
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1