1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 500704
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H30N2O4/c1-14(21)18-9-4-15(5-10-18)16(22)19-8-3-6-17(12-19,13-20)7-11-23-2/h15,20H,3-13H2,1-2H3
• InChIKey: QHHYWUXXRSHTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: [1-[(1-acetyl-4-piperidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90583324
• LogD (pH = 7.4): -0.90583086
• Log P: -0.90583086
• Molar Refractivity: 88.3241 cm^3
• Polarizability: 34.351765 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.52
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5