N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 758062
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(c2cc(C(=O)NC3CCN(Cc4sccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(15-3-1-4-17(11-15)24-13-20-21-14-24)22-16-6-8-23(9-7-16)12-18-5-2-10-26-18/h1-5,10-11,13-14,16H,6-9,12H2,(H,22,25)
• InChIKey: GSUOHNZZWZWFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(2-thienylmethyl)-4-piperidinyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3492081
• LogD (pH = 7.4): 0.40455958
• Log P: 1.5144356
• Molar Refractivity: 115.1513 cm^3
• Polarizability: 39.457226 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5