N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}thian-4-amine

• ChemBase ID: 858706
• Molecular Formular: C18H29N3S
• Molecular Mass: 319.50796
• Monoisotopic Mass: 319.20821894
• SMILES: c1(N2CCCCCCC2)c(CNC2CCSCC2)cccn1
• Canonical SMILES: C1CCCCN(CC1)c1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C18H29N3S/c1-2-4-11-21(12-5-3-1)18-16(7-6-10-19-18)15-20-17-8-13-22-14-9-17/h6-7,10,17,20H,1-5,8-9,11-15H2
• InChIKey: WGWUZSIRWSLFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}thian-4-amine
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4469193
• LogD (pH = 7.4): 1.8006394
• Log P: 3.6085873
• Molar Refractivity: 97.6883 cm^3
• Polarizability: 37.65406 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -3.87
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4