N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase ID: 507203
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: C1=C[C@@H]2C[C@H]1[C@@H](C2)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H30N2O/c1-2-20-9-6-14(7-10-20)13-18(21)19-8-5-17-12-15-3-4-16(17)11-15/h3-4,14-17H,2,5-13H2,1H3,(H,19,21)/t15-,16+,17-/m1/s1
• InChIKey: QNMVRGKJXCOMBN-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2142644
• LogD (pH = 7.4): 0.35599086
• Log P: 2.0101433
• Molar Refractivity: 88.6462 cm^3
• Polarizability: 34.197254 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.77
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6