1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 848322
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)COC)CCC1)CC=C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-14(2)5-7-18(17(22)23)6-4-8-21(13-18)11-15-9-19-16(12-24-3)20-10-15/h5,9-10H,4,6-8,11-13H2,1-3H3,(H,22,23)
• InChIKey: YFIMFKTWVNFBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1182356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6790491
• LogD (pH = 7.4): -0.6974811
• Log P: -0.6786249
• Molar Refractivity: 94.2733 cm^3
• Polarizability: 36.080193 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -5.2
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7