(3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase ID: 793562
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: [C@]1([C@@H](CN(Cc2cc3c(c(c2)OC)OCO3)CC1)C)(C1CCC1)O
• Canonical SMILES: COc1cc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)cc2c1OCO2
• InChI: InChI=1S/C19H27NO4/c1-13-10-20(7-6-19(13,21)15-4-3-5-15)11-14-8-16(22-2)18-17(9-14)23-12-24-18/h8-9,13,15,21H,3-7,10-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: YBMZJPPHMMFLMQ-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23367846
• LogD (pH = 7.4): 1.5383438
• Log P: 2.3265026
• Molar Refractivity: 91.4041 cm^3
• Polarizability: 36.2574 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -3.1
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4