1-(cyclohexylmethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 558000
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1sc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C20H30N2O2S/c1-15-7-9-18(25-15)11-12-21-20(24)17-8-10-19(23)22(14-17)13-16-5-3-2-4-6-16/h7,9,16-17H,2-6,8,10-14H2,1H3,(H,21,24)
• InChIKey: ZQLRBXCXNXJCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(5-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.884991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5701804
• LogD (pH = 7.4): 3.5701807
• Log P: 3.5701807
• Molar Refractivity: 101.7296 cm^3
• Polarizability: 39.328575 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6