({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 403262
• Molecular Formular: C27H38N2O2S
• Molecular Mass: 454.66782
• Monoisotopic Mass: 454.26539947
• SMILES: N1(C(=O)C2CCCCC2)C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C27H38N2O2S/c1-28(21-26-11-7-19-32-26)20-22-12-14-25(15-13-22)31-18-16-24-10-5-6-17-29(24)27(30)23-8-3-2-4-9-23/h7,11-15,19,23-24H,2-6,8-10,16-18,20-21H2,1H3
• InChIKey: NHFIKGJTKVFBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• Synonyms: (4-{2-[1-(cyclohexylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8823605
• LogD (pH = 7.4): 4.6401014
• Log P: 5.7234597
• Molar Refractivity: 132.7365 cm^3
• Polarizability: 51.832333 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.38
• LOG S: -5.54
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9