2,2-dimethyl-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 731576
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H36N4O/c1-17(2)19-8-6-18(7-9-19)16-26-14-11-20(12-15-26)27-21(10-13-24-27)25-22(28)23(3,4)5/h6,10,13,19-20H,1,7-9,11-12,14-16H2,2-5H3,(H,25,28)/t19-/m1/s1
• InChIKey: QOXLDWSWINSZGR-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• Synonyms: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8181132
• LogD (pH = 7.4): 2.4179628
• Log P: 4.0120683
• Molar Refractivity: 128.2249 cm^3
• Polarizability: 44.68075 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -6.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6