1-{3,5-dimethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 400210
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)OCc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)22-19(13)15(3)24)20(25)23-9-5-7-17(11-23)26-12-16-6-4-8-21-10-16/h4,6,8,10,17,22H,5,7,9,11-12H2,1-3H3
• InChIKey: DBDCLQYGHZXIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(3,5-dimethyl-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4069949
• LogD (pH = 7.4): 1.4663148
• Log P: 1.4671434
• Molar Refractivity: 100.8702 cm^3
• Polarizability: 37.85553 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -1.31
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5