1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase ID: 718382
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C19H29NO4/c1-18(2)13-20(11-10-19(18,22)14-23-3)17(21)9-8-15-6-5-7-16(12-15)24-4/h5-7,12,22H,8-11,13-14H2,1-4H3/t19-/m1/s1
• InChIKey: DODOBZXDMMHNNW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• Synonyms: (4S*)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)propanoyl]-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7048286
• LogD (pH = 7.4): 1.7048286
• Log P: 1.704829
• Molar Refractivity: 93.4621 cm^3
• Polarizability: 36.738255 Å^3
• Polar Surface Area: 59.0 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: 2.37
• LOG S: -3.67
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6