N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)thian-4-amine

• ChemBase ID: 719945
• Molecular Formular: C22H36N2O2S
• Molecular Mass: 392.59844
• Monoisotopic Mass: 392.2497494
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(C2CCSCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCSCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H36N2O2S/c1-25-14-13-24(21-9-15-27-16-10-21)17-19-7-11-23(12-8-19)18-20-5-3-4-6-22(20)26-2/h3-6,19,21H,7-18H2,1-2H3
• InChIKey: CCRPTZMKJFDKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4197268
• LogD (pH = 7.4): -1.1350894
• Log P: 3.050063
• Molar Refractivity: 116.8296 cm^3
• Polarizability: 45.82901 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -2.0
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7