N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase ID: 397584
• Molecular Formular: C21H39N3OS
• Molecular Mass: 381.61886
• Monoisotopic Mass: 381.28138388
• SMILES: N1(CC(CN(C(=O)CSC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C21H39N3OS/c1-26-18-21(25)24(15-14-22-11-5-2-6-12-22)17-19-8-7-13-23(16-19)20-9-3-4-10-20/h19-20H,2-18H2,1H3
• InChIKey: KLKIRGZTNMMSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• Synonyms: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-(methylthio)-N-[2-(1-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.182252
• LogD (pH = 7.4): -0.35365006
• Log P: 2.7833145
• Molar Refractivity: 113.4841 cm^3
• Polarizability: 44.55227 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -2.21
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7