N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine

• ChemBase ID: 760016
• Molecular Formular: C14H28N2S
• Molecular Mass: 256.45052
• Monoisotopic Mass: 256.19731991
• SMILES: N(CC1CN(CCC1)CC)(C1CCSCC1)C
• Canonical SMILES: CCN1CCCC(C1)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H28N2S/c1-3-16-8-4-5-13(12-16)11-15(2)14-6-9-17-10-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: NTYIEYPUKUXUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine
• Synonyms: N-[(1-ethyl-3-piperidinyl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.9295664
• LogD (pH = 7.4): -1.7521807
• Log P: 1.9286013
• Molar Refractivity: 79.3601 cm^3
• Polarizability: 31.199066 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -2.28
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4