4-cyano-1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 689360
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-23-14-16(13-21)12-19(23)20(25)22-9-11-24-10-5-8-18(15-24)17-6-3-2-4-7-17/h2-4,6-7,12,14,18H,5,8-11,15H2,1H3,(H,22,25)
• InChIKey: IRIOLOFEDXFOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrrole-2-carboxamide
• Synonyms: 4-cyano-1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18699853
• LogD (pH = 7.4): 1.58642
• Log P: 2.495007
• Molar Refractivity: 100.0154 cm^3
• Polarizability: 37.672466 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.13
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5