(3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol

• ChemBase ID: 675053
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(CN2CCCC2)c(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C22H34N2O2/c1-17-14-24(12-9-22(17,25)20-6-7-20)15-18-5-8-21(26-2)19(13-18)16-23-10-3-4-11-23/h5,8,13,17,20,25H,3-4,6-7,9-12,14-16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: YADRTFQCAMABAJ-VGSWGCGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclopropyl-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0715747
• LogD (pH = 7.4): 0.33101255
• Log P: 2.6058948
• Molar Refractivity: 107.1199 cm^3
• Polarizability: 41.959564 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.69
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6