(3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 430415
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: O1c2c(C=C(CN3C[C@H]([C@@](CC3)(CCOC)O)C)C1)cccc2OC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H29NO4/c1-15-12-21(9-7-20(15,22)8-10-23-2)13-16-11-17-5-4-6-18(24-3)19(17)25-14-16/h4-6,11,15,22H,7-10,12-14H2,1-3H3/t15-,20-/m1/s1
• InChIKey: QHYYHVPYFHBXRR-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2635579
• LogD (pH = 7.4): 0.50964814
• Log P: 1.4245191
• Molar Refractivity: 99.5803 cm^3
• Polarizability: 38.675476 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -2.66
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6