1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 345978
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-27-21-11-6-5-8-19(21)16-22(26)24-14-7-12-23(17-24,18-25)13-15-28-20-9-3-2-4-10-20/h2-6,8-11,25H,7,12-18H2,1H3
• InChIKey: FIPQDQJVZJJDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: [1-[(2-methoxyphenyl)acetyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7483425
• LogD (pH = 7.4): 2.7483428
• Log P: 2.7483428
• Molar Refractivity: 109.0204 cm^3
• Polarizability: 42.629063 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -4.16
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7