4-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-azatricyclo[4.3.1.13,8]undecan-5-one

• ChemBase ID: 423965
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)C2CC3CC1CC(C2)C3)CC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)CN1C2CC3CC(C1=O)CC(C2)C3
• InChI: InChI=1S/C21H30N4O2/c26-20(23-6-2-15(3-7-23)13-24-5-1-4-22-24)14-25-19-11-16-8-17(12-19)10-18(9-16)21(25)27/h1,4-5,15-19H,2-3,6-14H2
• InChIKey: WZONPADDKAAYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• IUPAC Traditional name: 4-{2-oxo-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• Synonyms: 4-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]ethyl}-4-azatricyclo[4.3.1.1~3,8~]undecan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -3.38
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 113.7083 cm^3
• Polarizability: 39.721622 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.467012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0339055
• LogD (pH = 7.4): 1.0340399
• Log P: 1.0340416