4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 469218
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2sccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H26N2O4S/c1-26-13-10-20(24)23-11-8-18(9-12-23)27-17-6-4-16(5-7-17)21(25)22-15-19-3-2-14-28-19/h2-7,14,18H,8-13,15H2,1H3,(H,22,25)
• InChIKey: HKFIJXRASSUABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8438368
• LogD (pH = 7.4): 1.843837
• Log P: 1.843837
• Molar Refractivity: 108.8739 cm^3
• Polarizability: 41.701622 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: -4.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7