4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 862926
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N1CCC(Cc2ccc(cc2)OC)(CC1)CO)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)(CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3/c1-3-10-19-17(22)20-11-8-18(14-21,9-12-20)13-15-4-6-16(23-2)7-5-15/h3-7,21H,1,8-14H2,2H3,(H,19,22)
• InChIKey: HQKDDQHXBHTHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6158066
• LogD (pH = 7.4): 1.6158067
• Log P: 1.6158067
• Molar Refractivity: 91.095 cm^3
• Polarizability: 35.01924 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -2.98
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5