N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 714351
• Molecular Formular: C20H21ClN2OS2
• Molecular Mass: 404.97654
• Monoisotopic Mass: 404.07838298
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C20H21ClN2OS2/c21-19-15-6-1-2-7-16(15)26-18(19)13-23-9-3-5-14(12-23)11-22-20(24)17-8-4-10-25-17/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,22,24)
• InChIKey: PSBWRIWYDCBQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(3-chloro-1-benzothien-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1028788
• LogD (pH = 7.4): 3.874274
• Log P: 4.8263893
• Molar Refractivity: 109.6349 cm^3
• Polarizability: 43.165012 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.95
• LOG S: -5.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5