2-(oxan-2-ylmethoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 582609
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)COCC1CCCCO1
• InChI: InChI=1S/C18H29N3O3/c22-18(15-23-14-17-4-1-2-13-24-17)20-10-5-16(6-11-20)7-12-21-9-3-8-19-21/h3,8-9,16-17H,1-2,4-7,10-15H2
• InChIKey: ZEHQVHLGPTWSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-ylmethoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(oxan-2-ylmethoxy)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.819317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1709219
• LogD (pH = 7.4): 1.1710565
• Log P: 1.1710582
• Molar Refractivity: 103.4888 cm^3
• Polarizability: 35.83521 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.69
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7