1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 665132
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCCC(C1)(CO)Cc1ccccc1)OC
• InChI: InChI=1S/C23H29NO4/c1-27-20-9-10-21(28-2)19(13-20)14-22(26)24-12-6-11-23(16-24,17-25)15-18-7-4-3-5-8-18/h3-5,7-10,13,25H,6,11-12,14-17H2,1-2H3
• InChIKey: MJSNSYGCTBEIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
• Synonyms: {3-benzyl-1-[(2,5-dimethoxyphenyl)acetyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8270023
• LogD (pH = 7.4): 2.8270023
• Log P: 2.8270023
• Molar Refractivity: 109.39 cm^3
• Polarizability: 42.625896 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -3.71
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5