N-({1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase ID: 693110
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1(cccc1)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCn1cccc1
• InChI: InChI=1S/C14H21N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h2-3,5-7H,4,8-12H2,1H3,(H,15,18)
• InChIKey: HKUBOYQGUHTYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[2-(pyrrol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• Synonyms: N-({1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.125868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3742707
• LogD (pH = 7.4): -0.6546146
• Log P: 0.61435735
• Molar Refractivity: 73.9952 cm^3
• Polarizability: 28.13594 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.18
• LOG S: -2.47
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5