4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 597329
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2cscc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cscc1
• InChI: InChI=1S/C21H26N2O4S/c1-26-12-8-20(24)23-10-6-19(7-11-23)27-18-4-2-17(3-5-18)21(25)22-14-16-9-13-28-15-16/h2-5,9,13,15,19H,6-8,10-12,14H2,1H3,(H,22,25)
• InChIKey: CCQTXKJFVXSHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7113974
• LogD (pH = 7.4): 1.7113976
• Log P: 1.7113976
• Molar Refractivity: 109.0898 cm^3
• Polarizability: 41.699036 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -4.63
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7