1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase ID: 579635
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: N1(C(=O)CN(CCOC)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)(CO)CC1CC1)C
• InChI: InChI=1S/C16H30N2O3/c1-17(8-9-21-2)11-15(20)18-7-3-6-16(12-18,13-19)10-14-4-5-14/h14,19H,3-13H2,1-2H3
• InChIKey: REUVDZNTKUBSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• Synonyms: {3-(cyclopropylmethyl)-1-[N-(2-methoxyethyl)-N-methylglycyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.4250638
• LogD (pH = 7.4): 0.07024309
• Log P: 0.28658596
• Molar Refractivity: 83.4666 cm^3
• Polarizability: 32.7955 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.069978
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.42
• LOG S: -1.74
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4