N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 570640
• Molecular Formular: C29H32N4OS
• Molecular Mass: 484.65558
• Monoisotopic Mass: 484.22968266
• SMILES: n1(c(CN2CCC(C(N(C(=O)c3sccc3)C)Cc3ccccc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4OS/c1-31(29(34)27-12-8-20-35-27)26(21-23-9-3-2-4-10-23)24-14-18-32(19-15-24)22-25-11-7-17-33(25)28-13-5-6-16-30-28/h2-13,16-17,20,24,26H,14-15,18-19,21-22H2,1H3
• InChIKey: YCHXGMGCHKJFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-2-carboxamide
• Synonyms: N-methyl-N-[2-phenyl-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9105878
• LogD (pH = 7.4): 4.6755257
• Log P: 5.7272058
• Molar Refractivity: 153.5257 cm^3
• Polarizability: 54.806084 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -5.75
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8