N-(3-cyanothiophen-2-yl)-3-{[2-(methoxymethyl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 837687
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(c(C#N)ccs1)NC(=O)c1cc(CN2C(COC)CCCC2)ccc1
• Canonical SMILES: COCC1CCCCN1Cc1cccc(c1)C(=O)Nc1sccc1C#N
• InChI: InChI=1S/C20H23N3O2S/c1-25-14-18-7-2-3-9-23(18)13-15-5-4-6-16(11-15)19(24)22-20-17(12-21)8-10-26-20/h4-6,8,10-11,18H,2-3,7,9,13-14H2,1H3,(H,22,24)
• InChIKey: LNAVXNLHYHLXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanothiophen-2-yl)-3-{[2-(methoxymethyl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-cyanothiophen-2-yl)-3-{[2-(methoxymethyl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(3-cyano-2-thienyl)-3-{[2-(methoxymethyl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.196235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0460243
• LogD (pH = 7.4): 2.8200042
• Log P: 3.6722193
• Molar Refractivity: 104.9772 cm^3
• Polarizability: 39.655643 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.49
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6