N-benzyl-N-methyl-1-(thian-4-yl)piperidin-3-amine

• ChemBase ID: 690981
• Molecular Formular: C18H28N2S
• Molecular Mass: 304.49332
• Monoisotopic Mass: 304.19731991
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)C1CCSCC1
• Canonical SMILES: CN(C1CCCN(C1)C1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C18H28N2S/c1-19(14-16-6-3-2-4-7-16)18-8-5-11-20(15-18)17-9-12-21-13-10-17/h2-4,6-7,17-18H,5,8-15H2,1H3
• InChIKey: SCBXOQATRCRTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-(thian-4-yl)piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-(thian-4-yl)piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8134624
• LogD (pH = 7.4): 0.5824823
• Log P: 3.2515118
• Molar Refractivity: 94.2841 cm^3
• Polarizability: 37.136017 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: 3.46
• LOG S: -2.1
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4