4-(piperidin-1-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 436157
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1c(scc1)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCc1nccs1
• InChI: InChI=1S/C18H23N3OS/c22-18(20-9-8-17-19-10-13-23-17)16-6-4-15(5-7-16)14-21-11-2-1-3-12-21/h4-7,10,13H,1-3,8-9,11-12,14H2,(H,20,22)
• InChIKey: ZQNDFUGJXHIUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 4-(1-piperidinylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64203185
• LogD (pH = 7.4): 0.9748765
• Log P: 2.5327702
• Molar Refractivity: 94.5652 cm^3
• Polarizability: 36.05235 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6