2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 856544
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H25N3O/c1-4-21-14(2)13-16(15(21)3)19(23)22-12-8-6-10-18(22)17-9-5-7-11-20-17/h5,7,9,11,13,18H,4,6,8,10,12H2,1-3H3
• InChIKey: ZTEHVFXGXCZALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9670606
• LogD (pH = 7.4): 2.9811413
• Log P: 2.981324
• Molar Refractivity: 93.4541 cm^3
• Polarizability: 35.17295 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.96
• LOG S: -1.84
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3