N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 381126
• Molecular Formular: C17H28N4S
• Molecular Mass: 320.49602
• Monoisotopic Mass: 320.20346792
• SMILES: n1c(N(C)C)ccc(CN2CCC(N3CCSCC3)CC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-19(2)17-4-3-15(13-18-17)14-20-7-5-16(6-8-20)21-9-11-22-12-10-21/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: YVVYKOOVIQNKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: N,N-dimethyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.606252
• LogD (pH = 7.4): -0.19752431
• Log P: 1.7874365
• Molar Refractivity: 97.9971 cm^3
• Polarizability: 37.333645 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -2.13
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4