2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 418023
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: c1(C(=O)NCc2sccc2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccs1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N2O4S/c1-27-17-6-7-20(19(13-17)21(25)23-14-18-3-2-12-29-18)28-16-8-10-24(11-9-16)22(26)15-4-5-15/h2-3,6-7,12-13,15-16H,4-5,8-11,14H2,1H3,(H,23,25)
• InChIKey: ZKBHQRFKUVTJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4030704
• LogD (pH = 7.4): 2.4030704
• Log P: 2.403071
• Molar Refractivity: 111.5835 cm^3
• Polarizability: 42.80344 Å^3
• Polar Surface Area: 67.87 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: 1.65
• LOG S: -5.25
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6