4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 826376
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cscc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cscc1)C1CC1
• InChI: InChI=1S/C21H24N2O3S/c24-20(22-13-15-9-12-27-14-15)16-3-5-18(6-4-16)26-19-7-10-23(11-8-19)21(25)17-1-2-17/h3-6,9,12,14,17,19H,1-2,7-8,10-11,13H2,(H,22,24)
• InChIKey: ACSPUZMQRNYDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.970065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4283023
• LogD (pH = 7.4): 2.4283028
• Log P: 2.4283028
• Molar Refractivity: 105.3362 cm^3
• Polarizability: 40.26262 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -5.18
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6