[3-(2-methoxyethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 725455
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C16H24N2O4/c1-21-9-6-16(12-19)5-3-8-18(11-16)15(20)13-4-7-17-14(10-13)22-2/h4,7,10,19H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: TYYVUKYDYITDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(2-methoxyethyl)-1-(2-methoxyisonicotinoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4539118
• LogD (pH = 7.4): 0.45393696
• Log P: 0.4539373
• Molar Refractivity: 83.6169 cm^3
• Polarizability: 31.980621 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.97
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6