N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine

• ChemBase ID: 434393
• Molecular Formular: C21H34N2S
• Molecular Mass: 346.57306
• Monoisotopic Mass: 346.2442701
• SMILES: N1(CC(CN(C2CCSCC2)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(C1CCSCC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H34N2S/c1-18-6-3-4-8-20(18)9-13-23-12-5-7-19(17-23)16-22(2)21-10-14-24-15-11-21/h3-4,6,8,19,21H,5,7,9-17H2,1-2H3
• InChIKey: NEEQOAFAPQZVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8840005
• LogD (pH = 7.4): 0.29835138
• Log P: 4.098349
• Molar Refractivity: 109.0203 cm^3
• Polarizability: 42.517834 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.75
• LOG S: -3.51
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6