1-benzoyl-N-(1-benzothiophen-5-ylmethyl)piperidin-4-amine

• ChemBase ID: 474474
• Molecular Formular: C21H22N2OS
• Molecular Mass: 350.47718
• Monoisotopic Mass: 350.14528433
• SMILES: C(=O)(N1CCC(NCc2cc3c(scc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C21H22N2OS/c24-21(17-4-2-1-3-5-17)23-11-8-19(9-12-23)22-15-16-6-7-20-18(14-16)10-13-25-20/h1-7,10,13-14,19,22H,8-9,11-12,15H2
• InChIKey: HUQMQTDBKVDHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-(1-benzothiophen-5-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-benzoyl-N-(1-benzothiophen-5-ylmethyl)piperidin-4-amine
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-benzoylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3103648
• LogD (pH = 7.4): 1.1773506
• Log P: 3.5154943
• Molar Refractivity: 103.0389 cm^3
• Polarizability: 40.792095 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -4.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4