1-(1,4-dithiepan-6-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 851366
• Molecular Formular: C19H30N2S2
• Molecular Mass: 350.5849
• Monoisotopic Mass: 350.18504097
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)C1CSCCSC1
• Canonical SMILES: CN(C1CCCN(C1)C1CSCCSC1)CCc1ccccc1
• InChI: InChI=1S/C19H30N2S2/c1-20(11-9-17-6-3-2-4-7-17)18-8-5-10-21(14-18)19-15-22-12-13-23-16-19/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: NMJZZJCOSQWYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-(1,4-dithiepan-6-yl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32846776
• LogD (pH = 7.4): 1.1928947
• Log P: 3.6411223
• Molar Refractivity: 106.9454 cm^3
• Polarizability: 41.954998 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 4.22
• LOG S: -3.05