1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one

• ChemBase ID: 655057
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)CCC2CCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C20H27NO4/c22-17-12-21(20(23)8-5-14-3-1-2-4-14)10-9-16(17)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,22H,1-5,8-10,12-13H2/t16-,17+/m0/s1
• InChIKey: BJKXCVDTRCJCLJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(3-cyclopentylpropanoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6166399
• LogD (pH = 7.4): 2.6166403
• Log P: 2.6166403
• Molar Refractivity: 93.8736 cm^3
• Polarizability: 37.11015 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.55
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4