(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(piperidine-4-carbonyl)piperidin-3-ol

• ChemBase ID: 684548
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)C2CCNCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1CCNCC1
• InChI: InChI=1S/C18H24N2O4/c21-15-10-20(18(22)12-3-6-19-7-4-12)8-5-14(15)13-1-2-16-17(9-13)24-11-23-16/h1-2,9,12,14-15,19,21H,3-8,10-11H2/t14-,15+/m0/s1
• InChIKey: JMQDNEYILHXBRN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.807857
• LogD (pH = 7.4): -2.2234209
• Log P: 0.41811448
• Molar Refractivity: 88.5279 cm^3
• Polarizability: 34.9653 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.44
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2