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

• ChemBase ID: 499066
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)CC1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)CC1CCCC1
• InChI: InChI=1S/C18H25NO3/c20-16-11-19(10-13-3-1-2-4-13)8-7-15(16)14-5-6-17-18(9-14)22-12-21-17/h5-6,9,13,15-16,20H,1-4,7-8,10-12H2/t15-,16+/m0/s1
• InChIKey: KUPWZZDPFLMXCK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6577791
• LogD (pH = 7.4): 0.5197893
• Log P: 2.757357
• Molar Refractivity: 84.9691 cm^3
• Polarizability: 33.65574 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.0
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3