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

• ChemBase ID: 316549
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-16-6-1-4-14(10-16)12-20-8-2-5-15(13-20)11-19-18(22)17-7-3-9-23-17/h1,3-4,6-7,9-10,15,21H,2,5,8,11-13H2,(H,19,22)
• InChIKey: JEHZQUWJAMDUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2243786
• LogD (pH = 7.4): 1.9922112
• Log P: 2.6915298
• Molar Refractivity: 93.6868 cm^3
• Polarizability: 35.713017 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.65
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5