1-{9-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethan-1-one

• ChemBase ID: 410106
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C(=O)C)CCC2(CC1)CCC(N1CCC(Cn3nccc3)CC1)CC2
• Canonical SMILES: CC(=O)N1CCC2(CC1)CCC(CC2)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H34N4O/c1-18(26)23-15-9-21(10-16-23)7-3-20(4-8-21)24-13-5-19(6-14-24)17-25-12-2-11-22-25/h2,11-12,19-20H,3-10,13-17H2,1H3
• InChIKey: KDDHJVRJRKIFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethanone
• Synonyms: 3-acetyl-9-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7257828
• LogD (pH = 7.4): -0.921275
• Log P: 1.7448475
• Molar Refractivity: 116.0645 cm^3
• Polarizability: 40.752663 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.97
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3