N-(2-methoxyethyl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 550094
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: N1(CC2=CC[C@@H](C(=C)C)CC2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C21H36N2O2/c1-17(2)20-7-4-19(5-8-20)16-23-13-10-18(11-14-23)6-9-21(24)22-12-15-25-3/h4,18,20H,1,5-16H2,2-3H3,(H,22,24)/t20-/m1/s1
• InChIKey: XDAUSQHNCCJIBY-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.878424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.668127
• LogD (pH = 7.4): 0.5954252
• Log P: 2.7238266
• Molar Refractivity: 105.3022 cm^3
• Polarizability: 40.90182 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -3.85
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8