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

• ChemBase ID: 724750
• Molecular Formular: C21H34N2OS
• Molecular Mass: 362.57246
• Monoisotopic Mass: 362.23918472
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(C2CCSCC2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H34N2OS/c1-22(20-10-15-25-16-11-20)17-18-7-12-23(13-8-18)14-9-19-5-3-4-6-21(19)24-2/h3-6,18,20H,7-17H2,1-2H3
• InChIKey: SOIRMIFUIZLSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3499696
• LogD (pH = 7.4): -1.3783823
• Log P: 3.3856997
• Molar Refractivity: 110.5411 cm^3
• Polarizability: 43.239124 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -3.09
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6