2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 852787
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: Cn1c(ccc1C(=O)N1CCCCC1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-24-19(17-9-3-2-4-10-17)13-14-21(24)22(26)25-16-8-6-12-20(25)18-11-5-7-15-23-18/h2-5,7,9-11,13-15,20H,6,8,12,16H2,1H3
• InChIKey: KMECDHCZTIDQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6983585
• LogD (pH = 7.4): 3.7124383
• Log P: 3.712621
• Molar Refractivity: 103.2973 cm^3
• Polarizability: 40.78859 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: 2.04
• LOG S: -2.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3