N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 822877
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1OC)OC)CC1CCCCO1
• InChI: InChI=1S/C21H32N2O5/c1-26-16-6-7-18(19(13-16)27-2)22-20(25)23-10-8-21(15-24,9-11-23)14-17-5-3-4-12-28-17/h6-7,13,17,24H,3-5,8-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: KHAZYODIMXBPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7272311
• LogD (pH = 7.4): 1.7272246
• Log P: 1.7272311
• Molar Refractivity: 108.351 cm^3
• Polarizability: 41.520176 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -3.84
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4