(4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 349017
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C1([C@](CCN(C1)CC1=Cc2c(OC1)c(OC)ccc2)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H29NO4/c1-19(2)13-21(9-8-20(19,22)14-23-3)11-15-10-16-6-5-7-17(24-4)18(16)25-12-15/h5-7,10,22H,8-9,11-14H2,1-4H3/t20-/m1/s1
• InChIKey: MUGXIIDZXWISOA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5484085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6835051
• LogD (pH = 7.4): 1.0873214
• Log P: 1.8569108
• Molar Refractivity: 99.0578 cm^3
• Polarizability: 38.675476 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.11
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5