N-cyclopropyl-4-methoxy-2-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 678007
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccs1)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N2O3S/c1-25-17-6-7-19(21(24)22-15-4-5-15)20(13-17)26-16-8-10-23(11-9-16)14-18-3-2-12-27-18/h2-3,6-7,12-13,15-16H,4-5,8-11,14H2,1H3,(H,22,24)
• InChIKey: KXCMJQKZHDQNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-{[1-(2-thienylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.076531015
• LogD (pH = 7.4): 1.8422909
• Log P: 2.861945
• Molar Refractivity: 107.1243 cm^3
• Polarizability: 41.250374 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.36
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6